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_470-5473a6de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_470-5473a6de/inputs/seq.fa: 2 curr_seq: _UUUGUGGAAUAGAAAAGGGGG_ curr_seq: _CCCCCUUUUCUAUUCCACAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUGUGGAAUAGAAAAGGGGG chainId: B, chainSeq: CCCCCUUUUCUAUUCCACAAA 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_470-5473a6de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_470-5473a6de/inputs/seq.fa: 2 curr_seq: _UUUGUGGAAUAGAAAAGGGGG_ curr_seq: _CCCCCUUUUCUAUUCCACAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUGUGGAAUAGAAAAGGGGG chainId: B, chainSeq: CCCCCUUUUCUAUUCCACAAA 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_470-5473a6de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_470-5473a6de/inputs/seq.fa: 2 curr_seq: _UUUGUGGAAUAGAAAAGGGGG_ curr_seq: _CCCCCUUUUCUAUUCCACAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUGUGGAAUAGAAAAGGGGG chainId: B, chainSeq: CCCCCUUUUCUAUUCCACAAA 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_470-5473a6de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_470-5473a6de/inputs/seq.fa: 2 curr_seq: _UUUGUGGAAUAGAAAAGGGGG_ curr_seq: _CCCCCUUUUCUAUUCCACAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUGUGGAAUAGAAAAGGGGG chainId: B, chainSeq: CCCCCUUUUCUAUUCCACAAA 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_470-5473a6de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_470-5473a6de/inputs/seq.fa: 2 curr_seq: _UUUGUGGAAUAGAAAAGGGGG_ curr_seq: _CCCCCUUUUCUAUUCCACAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUGUGGAAUAGAAAAGGGGG chainId: B, chainSeq: CCCCCUUUUCUAUUCCACAAA 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_470-5473a6de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_470-5473a6de/inputs/seq.fa: 2 curr_seq: _UUUGUGGAAUAGAAAAGGGGG_ curr_seq: _CCCCCUUUUCUAUUCCACAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUGUGGAAUAGAAAAGGGGG chainId: B, chainSeq: CCCCCUUUUCUAUUCCACAAA 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_470-5473a6de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_470-5473a6de/inputs/seq.fa: 2 curr_seq: _UUUGUGGAAUAGAAAAGGGGG_ curr_seq: _CCCCCUUUUCUAUUCCACAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUGUGGAAUAGAAAAGGGGG chainId: B, chainSeq: CCCCCUUUUCUAUUCCACAAA 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_470-5473a6de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_470-5473a6de/inputs/seq.fa: 2 curr_seq: _UUUGUGGAAUAGAAAAGGGGG_ curr_seq: _CCCCCUUUUCUAUUCCACAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUGUGGAAUAGAAAAGGGGG chainId: B, chainSeq: CCCCCUUUUCUAUUCCACAAA 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_470-5473a6de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_470-5473a6de/inputs/seq.fa: 2 curr_seq: _UUUGUGGAAUAGAAAAGGGGG_ curr_seq: _CCCCCUUUUCUAUUCCACAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUGUGGAAUAGAAAAGGGGG chainId: B, chainSeq: CCCCCUUUUCUAUUCCACAAA 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_470-5473a6de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_470-5473a6de/inputs/seq.fa: 2 curr_seq: _UUUGUGGAAUAGAAAAGGGGG_ curr_seq: _CCCCCUUUUCUAUUCCACAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUGUGGAAUAGAAAAGGGGG chainId: B, chainSeq: CCCCCUUUUCUAUUCCACAAA 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: 649.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560476 (E_RNA) where: Base-Base interactions energy: -2.994 where: short stacking energy: -2.994 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: 751.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.704 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 649.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560476 (E_RNA) where: Base-Base interactions energy: -2.994 where: short stacking energy: -2.994 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: 751.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 649.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560476 (E_RNA) where: Base-Base interactions energy: -2.994 where: short stacking energy: -2.994 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: 751.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 649.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560476 (E_RNA) where: Base-Base interactions energy: -2.994 where: short stacking energy: -2.994 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: 751.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 649.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560476 (E_RNA) where: Base-Base interactions energy: -2.994 where: short stacking energy: -2.994 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: 751.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 649.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560476 (E_RNA) where: Base-Base interactions energy: -2.994 where: short stacking energy: -2.994 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: 751.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 649.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560476 (E_RNA) where: Base-Base interactions energy: -2.994 where: short stacking energy: -2.994 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: 751.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.704 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 649.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560476 (E_RNA) where: Base-Base interactions energy: -2.994 where: short stacking energy: -2.994 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: 751.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 649.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560476 (E_RNA) where: Base-Base interactions energy: -2.994 where: short stacking energy: -2.994 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: 751.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 649.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560476 (E_RNA) where: Base-Base interactions energy: -2.994 where: short stacking energy: -2.994 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: 751.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -387.476329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.476329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.140687 (E_RNA) where: Base-Base interactions energy: -285.596 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.096 local terms energy: -110.417340 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -375.713416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.713416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.717833 (E_RNA) where: Base-Base interactions energy: -261.784 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.200 local terms energy: -122.345163 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -382.943034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.943034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.392639 (E_RNA) where: Base-Base interactions energy: -282.642 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.145 local terms energy: -111.402401 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 10.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -289.325592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.325592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.475248 (E_RNA) where: Base-Base interactions energy: -191.836 where: short stacking energy: -62.013 Base-Backbone interact. energy: -1.093 local terms energy: -113.642891 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 17.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -317.781749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.781749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.859374 (E_RNA) where: Base-Base interactions energy: -235.030 where: short stacking energy: -74.520 Base-Backbone interact. energy: -0.135 local terms energy: -98.694391 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 16.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -317.588901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.588901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.699579 (E_RNA) where: Base-Base interactions energy: -236.466 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.313 local terms energy: -95.097964 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 13.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -332.976082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.976082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.649551 (E_RNA) where: Base-Base interactions energy: -259.859 where: short stacking energy: -76.505 Base-Backbone interact. energy: 0.596 local terms energy: -80.386312 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -267.672546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.672546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.768055 (E_RNA) where: Base-Base interactions energy: -187.067 where: short stacking energy: -76.908 Base-Backbone interact. energy: 0.317 local terms energy: -102.017995 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 21.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -331.669238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.669238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.623979 (E_RNA) where: Base-Base interactions energy: -258.476 where: short stacking energy: -92.456 Base-Backbone interact. energy: -0.019 local terms energy: -89.347955 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 15.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -272.730289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.730289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.714366 (E_RNA) where: Base-Base interactions energy: -208.886 where: short stacking energy: -72.684 Base-Backbone interact. energy: 0.018 local terms energy: -90.846748 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 26.984 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -447.030547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.030547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.608282 (E_RNA) where: Base-Base interactions energy: -327.530 where: short stacking energy: -96.856 Base-Backbone interact. energy: -0.048 local terms energy: -127.405164 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -370.051007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.051007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.990317 (E_RNA) where: Base-Base interactions energy: -265.877 where: short stacking energy: -70.351 Base-Backbone interact. energy: -0.023 local terms energy: -115.824663 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -382.078173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.078173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.104943 (E_RNA) where: Base-Base interactions energy: -284.462 where: short stacking energy: -82.945 Base-Backbone interact. energy: 0.110 local terms energy: -104.752920 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -378.659132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.659132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.732046 (E_RNA) where: Base-Base interactions energy: -283.138 where: short stacking energy: -86.194 Base-Backbone interact. energy: -1.270 local terms energy: -102.323953 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -358.939729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.939729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.740134 (E_RNA) where: Base-Base interactions energy: -273.208 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.505 local terms energy: -95.084544 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -357.996036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.996036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.475834 (E_RNA) where: Base-Base interactions energy: -270.989 where: short stacking energy: -77.667 Base-Backbone interact. energy: 0.284 local terms energy: -95.771742 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -390.051196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.051196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.342779 (E_RNA) where: Base-Base interactions energy: -282.059 where: short stacking energy: -94.519 Base-Backbone interact. energy: 0.172 local terms energy: -121.505285 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 13.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -350.409652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.409652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.000059 (E_RNA) where: Base-Base interactions energy: -268.736 where: short stacking energy: -100.247 Base-Backbone interact. energy: 0.854 local terms energy: -96.118618 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 13.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -325.162009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.162009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.956059 (E_RNA) where: Base-Base interactions energy: -223.551 where: short stacking energy: -78.343 Base-Backbone interact. energy: -0.753 local terms energy: -110.651686 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 9.794 (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: 3 Temperature: 1.350000 Total energy: -346.555597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.555597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.728793 (E_RNA) where: Base-Base interactions energy: -256.372 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.115 local terms energy: -102.300856 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -480.103033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.103033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.513205 (E_RNA) where: Base-Base interactions energy: -358.519 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.151 local terms energy: -126.807294 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -414.112514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.112514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.782365 (E_RNA) where: Base-Base interactions energy: -311.138 where: short stacking energy: -95.745 Base-Backbone interact. energy: -0.166 local terms energy: -107.478307 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -23.500 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -403.704891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.704891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.660065 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -97.326 Base-Backbone interact. energy: -0.189 local terms energy: -118.258322 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 9.955 (S_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: 4 Temperature: 1.050000 Total energy: -382.417837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.417837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.396352 (E_RNA) where: Base-Base interactions energy: -276.830 where: short stacking energy: -70.660 Base-Backbone interact. energy: -0.074 local terms energy: -110.950125 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -375.929860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.929860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.360108 (E_RNA) where: Base-Base interactions energy: -265.573 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.064 local terms energy: -117.723249 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -375.106022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.106022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.434916 (E_RNA) where: Base-Base interactions energy: -289.117 where: short stacking energy: -93.425 Base-Backbone interact. energy: -1.403 local terms energy: -94.462117 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 8.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -403.841231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.841231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.982423 (E_RNA) where: Base-Base interactions energy: -307.097 where: short stacking energy: -100.140 Base-Backbone interact. energy: -0.094 local terms energy: -103.093486 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -387.481704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.481704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.633793 (E_RNA) where: Base-Base interactions energy: -286.159 where: short stacking energy: -92.101 Base-Backbone interact. energy: -0.308 local terms energy: -108.167294 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -368.052381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.052381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.126012 (E_RNA) where: Base-Base interactions energy: -286.427 where: short stacking energy: -103.088 Base-Backbone interact. energy: 0.087 local terms energy: -97.981258 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 16.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -407.355780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.355780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.078344 (E_RNA) where: Base-Base interactions energy: -297.182 where: short stacking energy: -112.172 Base-Backbone interact. energy: -0.139 local terms energy: -123.756575 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 13.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -466.157245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.157245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.209640 (E_RNA) where: Base-Base interactions energy: -341.894 where: short stacking energy: -114.400 Base-Backbone interact. energy: -0.067 local terms energy: -128.248776 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -436.976513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.976513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.018043 (E_RNA) where: Base-Base interactions energy: -322.892 where: short stacking energy: -113.044 Base-Backbone interact. energy: -1.519 local terms energy: -118.606920 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -402.546711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.546711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.990019 (E_RNA) where: Base-Base interactions energy: -297.330 where: short stacking energy: -110.787 Base-Backbone interact. energy: -0.362 local terms energy: -116.297521 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -395.474661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.474661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.221723 (E_RNA) where: Base-Base interactions energy: -296.576 where: short stacking energy: -96.316 Base-Backbone interact. energy: -0.523 local terms energy: -104.123170 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 5.747 (S_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: -391.715444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.715444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.577874 (E_RNA) where: Base-Base interactions energy: -288.677 where: short stacking energy: -82.990 Base-Backbone interact. energy: -0.230 local terms energy: -107.962830 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -427.713084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.713084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.178512 (E_RNA) where: Base-Base interactions energy: -313.524 where: short stacking energy: -107.751 Base-Backbone interact. energy: -1.167 local terms energy: -119.488196 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 6.465 (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: 5 Temperature: 1.200000 Total energy: -380.900514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.900514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.622664 (E_RNA) where: Base-Base interactions energy: -278.578 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.314 local terms energy: -113.367343 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -397.070190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.070190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.206147 (E_RNA) where: Base-Base interactions energy: -300.536 where: short stacking energy: -100.094 Base-Backbone interact. energy: -0.676 local terms energy: -103.993837 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -407.353679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.353679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.421867 (E_RNA) where: Base-Base interactions energy: -316.913 where: short stacking energy: -109.720 Base-Backbone interact. energy: 0.388 local terms energy: -104.144587 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 13.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -375.912701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.912701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.726874 (E_RNA) where: Base-Base interactions energy: -265.607 where: short stacking energy: -104.490 Base-Backbone interact. energy: -0.371 local terms energy: -119.748426 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -29.325 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -441.200786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.200786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.819262 (E_RNA) where: Base-Base interactions energy: -325.528 where: short stacking energy: -110.311 Base-Backbone interact. energy: 1.038 local terms energy: -121.475952 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -461.148704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.148704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.556894 (E_RNA) where: Base-Base interactions energy: -342.079 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.027 local terms energy: -122.450527 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -28.377 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -406.382882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.382882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.565306 (E_RNA) where: Base-Base interactions energy: -299.242 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.382 local terms energy: -114.941398 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -400.645231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.645231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.164158 (E_RNA) where: Base-Base interactions energy: -295.656 where: short stacking energy: -100.437 Base-Backbone interact. energy: 0.733 local terms energy: -117.241774 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 11.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -444.961837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.961837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.055610 (E_RNA) where: Base-Base interactions energy: -331.224 where: short stacking energy: -127.341 Base-Backbone interact. energy: -2.740 local terms energy: -123.091359 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 12.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -397.294378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.294378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.224370 (E_RNA) where: Base-Base interactions energy: -304.508 where: short stacking energy: -112.845 Base-Backbone interact. energy: -0.125 local terms energy: -103.342121 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -393.584145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.584145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.731037 (E_RNA) where: Base-Base interactions energy: -281.840 where: short stacking energy: -100.775 Base-Backbone interact. energy: -1.105 local terms energy: -122.785858 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 12.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -437.981023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.981023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.785041 (E_RNA) where: Base-Base interactions energy: -320.050 where: short stacking energy: -110.625 Base-Backbone interact. energy: -0.707 local terms energy: -128.028793 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 10.804 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -396.408482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.408482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.483489 (E_RNA) where: Base-Base interactions energy: -304.698 where: short stacking energy: -105.713 Base-Backbone interact. energy: -0.183 local terms energy: -103.602140 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 12.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -374.817807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.817807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.175270 (E_RNA) where: Base-Base interactions energy: -277.790 where: short stacking energy: -94.512 Base-Backbone interact. energy: 1.529 local terms energy: -107.914692 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 9.357 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -439.296227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.296227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.358829 (E_RNA) where: Base-Base interactions energy: -322.287 where: short stacking energy: -105.369 Base-Backbone interact. energy: -0.170 local terms energy: -121.902035 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -461.903270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.903270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.398661 (E_RNA) where: Base-Base interactions energy: -343.599 where: short stacking energy: -101.295 Base-Backbone interact. energy: 1.912 local terms energy: -123.711327 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 3.495 (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: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -414.271034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.271034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.171370 (E_RNA) where: Base-Base interactions energy: -326.383 where: short stacking energy: -93.387 Base-Backbone interact. energy: -0.729 local terms energy: -94.560022 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -470.243901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.243901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.338485 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -132.735 Base-Backbone interact. energy: -0.270 local terms energy: -121.981246 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -398.735481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.735481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.488212 (E_RNA) where: Base-Base interactions energy: -297.184 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.112 local terms energy: -118.191993 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 16.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -409.920832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.920832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.794998 (E_RNA) where: Base-Base interactions energy: -297.360 where: short stacking energy: -98.878 Base-Backbone interact. energy: -0.646 local terms energy: -126.789249 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 14.874 (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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -393.346533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.346533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.749603 (E_RNA) where: Base-Base interactions energy: -300.446 where: short stacking energy: -97.832 Base-Backbone interact. energy: 0.094 local terms energy: -100.638874 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -449.683714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.683714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.595264 (E_RNA) where: Base-Base interactions energy: -351.758 where: short stacking energy: -126.567 Base-Backbone interact. energy: 0.689 local terms energy: -104.525742 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 5.912 (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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -441.794424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.794424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.069545 (E_RNA) where: Base-Base interactions energy: -328.952 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.347 local terms energy: -119.879743 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -383.136088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.136088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.334779 (E_RNA) where: Base-Base interactions energy: -281.422 where: short stacking energy: -100.867 Base-Backbone interact. energy: 0.003 local terms energy: -116.188953 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 14.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -486.913426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.913426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.581238 (E_RNA) where: Base-Base interactions energy: -352.096 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.584 local terms energy: -137.900794 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 3.668 (S_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: 8 Temperature: 0.950000 Total energy: -445.630644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.630644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.585441 (E_RNA) where: Base-Base interactions energy: -325.922 where: short stacking energy: -105.811 Base-Backbone interact. energy: -0.224 local terms energy: -125.439581 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -472.675993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.675993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.118619 (E_RNA) where: Base-Base interactions energy: -358.153 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.190 local terms energy: -125.218062 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -399.561459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.561459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.438617 (E_RNA) where: Base-Base interactions energy: -295.979 where: short stacking energy: -90.632 Base-Backbone interact. energy: -0.493 local terms energy: -111.981489 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -447.460421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.460421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.533719 (E_RNA) where: Base-Base interactions energy: -331.581 where: short stacking energy: -122.264 Base-Backbone interact. energy: -1.076 local terms energy: -124.169549 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -388.833012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.833012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.291751 (E_RNA) where: Base-Base interactions energy: -298.390 where: short stacking energy: -113.901 Base-Backbone interact. energy: -1.253 local terms energy: -101.648732 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -2.438 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 12.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -449.134446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.134446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.074577 (E_RNA) where: Base-Base interactions energy: -337.325 where: short stacking energy: -120.337 Base-Backbone interact. energy: -0.944 local terms energy: -121.804738 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -32.929 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: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -394.690930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.690930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.546862 (E_RNA) where: Base-Base interactions energy: -293.064 where: short stacking energy: -118.041 Base-Backbone interact. energy: 0.558 local terms energy: -120.040764 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 17.856 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -458.663689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.663689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.689603 (E_RNA) where: Base-Base interactions energy: -351.510 where: short stacking energy: -118.014 Base-Backbone interact. energy: -0.251 local terms energy: -112.929260 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -388.788938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.788938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.711901 (E_RNA) where: Base-Base interactions energy: -297.186 where: short stacking energy: -105.932 Base-Backbone interact. energy: 0.599 local terms energy: -99.125282 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -484.691975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.691975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.073963 (E_RNA) where: Base-Base interactions energy: -365.172 where: short stacking energy: -112.773 Base-Backbone interact. energy: -0.030 local terms energy: -121.872396 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 2.382 (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: -483.889695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.889695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210697 (E_RNA) where: Base-Base interactions energy: -367.104 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.687 local terms energy: -124.420125 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -430.520109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.520109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.178395 (E_RNA) where: Base-Base interactions energy: -318.271 where: short stacking energy: -114.187 Base-Backbone interact. energy: -0.485 local terms energy: -121.421775 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -456.134619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.134619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.506292 (E_RNA) where: Base-Base interactions energy: -342.097 where: short stacking energy: -129.138 Base-Backbone interact. energy: -0.167 local terms energy: -123.277030 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.964843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.964843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.120824 (E_RNA) where: Base-Base interactions energy: -312.226 where: short stacking energy: -104.987 Base-Backbone interact. energy: 1.225 local terms energy: -116.894331 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -466.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.712681 (E_RNA) where: Base-Base interactions energy: -349.395 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.822 local terms energy: -125.898908 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -396.950833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.950833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.996725 (E_RNA) where: Base-Base interactions energy: -303.320 where: short stacking energy: -107.257 Base-Backbone interact. energy: 0.522 local terms energy: -106.198722 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -495.602692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.602692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.931203 (E_RNA) where: Base-Base interactions energy: -367.854 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.409 local terms energy: -128.667694 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 1.329 (S_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: -373.196392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.196392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.279642 (E_RNA) where: Base-Base interactions energy: -281.937 where: short stacking energy: -98.954 Base-Backbone interact. energy: -0.935 local terms energy: -105.407732 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 15.083 (S_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: 9 Temperature: 1.350000 Total energy: -386.344287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.344287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.616412 (E_RNA) where: Base-Base interactions energy: -286.742 where: short stacking energy: -102.784 Base-Backbone interact. energy: 0.391 local terms energy: -108.264887 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -503.052625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.052625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.722300 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -131.736 Base-Backbone interact. energy: -0.023 local terms energy: -128.363797 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 5.670 (S_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: 10 Temperature: 0.950000 Total energy: -459.238262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.238262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.264961 (E_RNA) where: Base-Base interactions energy: -324.567 where: short stacking energy: -103.510 Base-Backbone interact. energy: 0.685 local terms energy: -138.382690 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -30.140 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: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -474.882446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.882446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.487066 (E_RNA) where: Base-Base interactions energy: -355.855 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.281 local terms energy: -126.899954 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -446.137175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.137175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.582717 (E_RNA) where: Base-Base interactions energy: -327.509 where: short stacking energy: -102.338 Base-Backbone interact. energy: -0.610 local terms energy: -123.462941 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 5.446 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -485.757273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.757273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.410234 (E_RNA) where: Base-Base interactions energy: -358.983 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.061 local terms energy: -132.366220 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 5.653 (S_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: 10 Temperature: 1.150000 Total energy: -420.135719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.135719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.852406 (E_RNA) where: Base-Base interactions energy: -318.022 where: short stacking energy: -100.789 Base-Backbone interact. energy: -0.539 local terms energy: -105.291646 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -538.005271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.005271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.672324 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.110 local terms energy: -130.050532 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.170 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: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -375.251851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.251851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688719 (E_RNA) where: Base-Base interactions energy: -279.185 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.233 local terms energy: -110.270494 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 14.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -415.967725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.967725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.105586 (E_RNA) where: Base-Base interactions energy: -312.200 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.165 local terms energy: -116.741114 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 13.138 (S_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: -417.263730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.263730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.816836 (E_RNA) where: Base-Base interactions energy: -320.173 where: short stacking energy: -113.636 Base-Backbone interact. energy: -0.230 local terms energy: -105.414493 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 8.553 (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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -508.064783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.064783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.128312 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.116 local terms energy: -134.317444 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -33.506 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: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -492.890778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.890778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.585817 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -136.179 Base-Backbone interact. energy: -0.450 local terms energy: -127.706118 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -460.632571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.632571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.249553 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -106.111 Base-Backbone interact. energy: -0.027 local terms energy: -129.069206 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -489.572341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.572341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.460146 (E_RNA) where: Base-Base interactions energy: -352.736 where: short stacking energy: -127.214 Base-Backbone interact. energy: -0.828 local terms energy: -142.896096 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 6.888 (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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -438.449849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.449849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.311941 (E_RNA) where: Base-Base interactions energy: -328.043 where: short stacking energy: -117.306 Base-Backbone interact. energy: -0.251 local terms energy: -122.017659 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 11.862 (S_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: 11 Temperature: 1.150000 Total energy: -556.850553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.850553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808769 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.046 local terms energy: -147.253883 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -411.086171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.086171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.831433 (E_RNA) where: Base-Base interactions energy: -311.495 where: short stacking energy: -108.352 Base-Backbone interact. energy: 2.050 local terms energy: -108.385837 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -416.460387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.460387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.469873 (E_RNA) where: Base-Base interactions energy: -313.162 where: short stacking energy: -114.781 Base-Backbone interact. energy: 1.329 local terms energy: -112.637216 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -367.293853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.293853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.186029 (E_RNA) where: Base-Base interactions energy: -267.049 where: short stacking energy: -80.453 Base-Backbone interact. energy: 0.414 local terms energy: -111.550940 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -423.060130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.060130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.451479 (E_RNA) where: Base-Base interactions energy: -316.557 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.391 local terms energy: -115.504184 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -509.169449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.169449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619568 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -135.126 Base-Backbone interact. energy: 0.168 local terms energy: -140.905627 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -488.454380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.454380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.118970 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -133.543 Base-Backbone interact. energy: 5.818 local terms energy: -118.777681 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -500.271676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.271676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.187986 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -132.718 Base-Backbone interact. energy: -2.063 local terms energy: -127.730347 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 4.916 (S_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: 12 Temperature: 1.050000 Total energy: -449.403667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.403667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.299660 (E_RNA) where: Base-Base interactions energy: -343.774 where: short stacking energy: -113.943 Base-Backbone interact. energy: 4.436 local terms energy: -112.961387 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 2.896 (S_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: 12 Temperature: 1.100000 Total energy: -559.816021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.816021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.918621 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.700 local terms energy: -144.716758 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -438.351014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.351014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.658731 (E_RNA) where: Base-Base interactions energy: -324.943 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.224 local terms energy: -115.491587 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -429.119432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.119432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.693229 (E_RNA) where: Base-Base interactions energy: -326.801 where: short stacking energy: -105.311 Base-Backbone interact. energy: -0.242 local terms energy: -107.649510 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 5.574 (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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -407.364747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.364747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.862414 (E_RNA) where: Base-Base interactions energy: -311.040 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.343 local terms energy: -105.479007 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 9.498 (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: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -445.810620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.810620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.804884 (E_RNA) where: Base-Base interactions energy: -329.105 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.539 local terms energy: -124.160481 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -334.507352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.507352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.544690 (E_RNA) where: Base-Base interactions energy: -236.769 where: short stacking energy: -84.021 Base-Backbone interact. energy: -1.229 local terms energy: -109.546654 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -509.879298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.879298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.148638 (E_RNA) where: Base-Base interactions energy: -375.204 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.665 local terms energy: -137.636824 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -516.239366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.239366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.767314 (E_RNA) where: Base-Base interactions energy: -381.629 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.912 local terms energy: -141.226597 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -480.150075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.150075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.994180 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -127.653 Base-Backbone interact. energy: -1.148 local terms energy: -123.410641 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 9.844 (S_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: 13 Temperature: 1.050000 Total energy: -557.882042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.882042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.409500 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.001 local terms energy: -147.323950 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -456.920354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.920354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.527522 (E_RNA) where: Base-Base interactions energy: -342.833 where: short stacking energy: -113.731 Base-Backbone interact. energy: -1.122 local terms energy: -118.573029 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -483.929783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.929783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.558437 (E_RNA) where: Base-Base interactions energy: -363.852 where: short stacking energy: -127.136 Base-Backbone interact. energy: 0.295 local terms energy: -122.001751 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -445.716266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.716266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.618574 (E_RNA) where: Base-Base interactions energy: -331.775 where: short stacking energy: -110.261 Base-Backbone interact. energy: 0.120 local terms energy: -119.963110 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 5.902 (S_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: 13 Temperature: 1.250000 Total energy: -459.724315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.724315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.222016 (E_RNA) where: Base-Base interactions energy: -334.320 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.155 local terms energy: -132.746340 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 7.498 (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: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -419.502137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.502137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.078980 (E_RNA) where: Base-Base interactions energy: -317.303 where: short stacking energy: -113.216 Base-Backbone interact. energy: -0.474 local terms energy: -104.302315 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -378.899800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.899800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.158627 (E_RNA) where: Base-Base interactions energy: -291.799 where: short stacking energy: -101.117 Base-Backbone interact. energy: -0.180 local terms energy: -95.179412 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -510.786576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.786576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556497 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.618 local terms energy: -133.392707 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -513.864461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.864461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.608225 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -141.301 Base-Backbone interact. energy: -1.504 local terms energy: -140.668715 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 11.744 (S_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: 14 Temperature: 1.000000 Total energy: -566.896778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422108 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.049 local terms energy: -148.669001 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -473.171533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.171533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.451521 (E_RNA) where: Base-Base interactions energy: -363.608 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.973 local terms energy: -116.870877 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -470.786230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.786230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.717478 (E_RNA) where: Base-Base interactions energy: -350.590 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.421 local terms energy: -128.706663 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -532.427835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.427835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.103026 (E_RNA) where: Base-Base interactions energy: -387.924 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.004 local terms energy: -147.175701 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 2.675 (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: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -467.837094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.837094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.905565 (E_RNA) where: Base-Base interactions energy: -337.568 where: short stacking energy: -124.379 Base-Backbone interact. energy: -0.630 local terms energy: -133.706853 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -426.947931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.947931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.977936 (E_RNA) where: Base-Base interactions energy: -314.433 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.270 local terms energy: -123.275117 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 11.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -494.497668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.497668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.279630 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -125.792 Base-Backbone interact. energy: 0.513 local terms energy: -122.573650 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -378.178056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.178056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.665185 (E_RNA) where: Base-Base interactions energy: -304.900 where: short stacking energy: -106.107 Base-Backbone interact. energy: -0.301 local terms energy: -86.464211 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -0.899 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 13.487 (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: 15 Temperature: 0.900000 Total energy: -536.766017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.766017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.213749 (E_RNA) where: Base-Base interactions energy: -399.607 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.548 local terms energy: -138.364693 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -583.805047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130622 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.337 local terms energy: -160.212942 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 1.326 (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: 15 Temperature: 1.000000 Total energy: -523.782878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.782878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519357 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.791 local terms energy: -137.183884 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 4.736 (S_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: 15 Temperature: 1.050000 Total energy: -479.214055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.214055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.375702 (E_RNA) where: Base-Base interactions energy: -354.649 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.247 local terms energy: -137.479871 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 13.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -470.470889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.470889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.115611 (E_RNA) where: Base-Base interactions energy: -360.653 where: short stacking energy: -114.318 Base-Backbone interact. energy: -1.181 local terms energy: -115.281163 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 6.645 (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: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -546.272762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.925458 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.239 local terms energy: -144.252178 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -457.420962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.420962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.258954 (E_RNA) where: Base-Base interactions energy: -342.894 where: short stacking energy: -131.378 Base-Backbone interact. energy: 0.783 local terms energy: -123.148701 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 7.838 (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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -483.913050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.913050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.433146 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -127.700 Base-Backbone interact. energy: -0.124 local terms energy: -124.757570 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -430.873045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.873045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.241855 (E_RNA) where: Base-Base interactions energy: -317.308 where: short stacking energy: -110.761 Base-Backbone interact. energy: 3.485 local terms energy: -124.418660 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -32.239 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: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -402.103545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.103545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.862164 (E_RNA) where: Base-Base interactions energy: -295.916 where: short stacking energy: -101.051 Base-Backbone interact. energy: 1.988 local terms energy: -113.934797 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 5.759 (S_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: 16 Temperature: 0.900000 Total energy: -592.363443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.363443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782581 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.279 local terms energy: -165.695095 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -535.037045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.037045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.176698 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.567 local terms energy: -135.939368 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -512.438524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.438524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.536410 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.249 local terms energy: -143.258329 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -482.044330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.044330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.172221 (E_RNA) where: Base-Base interactions energy: -351.487 where: short stacking energy: -135.400 Base-Backbone interact. energy: 4.232 local terms energy: -146.916795 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 12.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -551.747731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.747731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956536 (E_RNA) where: Base-Base interactions energy: -407.685 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.169 local terms energy: -144.121660 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -456.262828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.262828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.847862 (E_RNA) where: Base-Base interactions energy: -349.842 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.229 local terms energy: -112.776514 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 6.585 (S_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: 16 Temperature: 1.200000 Total energy: -516.674017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.674017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.154513 (E_RNA) where: Base-Base interactions energy: -382.677 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.001 local terms energy: -135.477183 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 1.480 (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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -463.807443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.807443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.466880 (E_RNA) where: Base-Base interactions energy: -341.469 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.608 local terms energy: -125.389403 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -424.231021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.231021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.171455 (E_RNA) where: Base-Base interactions energy: -309.857 where: short stacking energy: -100.727 Base-Backbone interact. energy: 0.574 local terms energy: -120.888078 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 5.940 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -381.192330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.192330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.582835 (E_RNA) where: Base-Base interactions energy: -288.055 where: short stacking energy: -115.279 Base-Backbone interact. energy: 2.343 local terms energy: -110.871353 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 15.391 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -591.386541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578516 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.044 local terms energy: -161.430923 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -525.873871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.873871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.393052 (E_RNA) where: Base-Base interactions energy: -381.704 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.384 local terms energy: -146.043305 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -514.176227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.502135 (E_RNA) where: Base-Base interactions energy: -377.681 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.974 local terms energy: -142.847075 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -551.731632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872317 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.004 local terms energy: -143.168915 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -472.706700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.706700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.807374 (E_RNA) where: Base-Base interactions energy: -342.311 where: short stacking energy: -121.318 Base-Backbone interact. energy: 1.651 local terms energy: -137.146617 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 5.101 (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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -508.469306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.469306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.624811 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.530 local terms energy: -132.440754 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -434.907471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.907471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.019449 (E_RNA) where: Base-Base interactions energy: -331.523 where: short stacking energy: -112.888 Base-Backbone interact. energy: -0.144 local terms energy: -112.352641 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -440.783667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.783667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.628570 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -113.951 Base-Backbone interact. energy: 2.895 local terms energy: -116.807515 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -414.302531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.302531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.923404 (E_RNA) where: Base-Base interactions energy: -310.835 where: short stacking energy: -99.910 Base-Backbone interact. energy: -0.683 local terms energy: -111.404750 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -370.698517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.698517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.235923 (E_RNA) where: Base-Base interactions energy: -282.616 where: short stacking energy: -101.023 Base-Backbone interact. energy: 2.147 local terms energy: -97.767059 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -595.780426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.979949 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.007 local terms energy: -157.843924 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -524.679293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.679293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.847604 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.452 local terms energy: -143.393888 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -568.775979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.775979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621578 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.008 local terms energy: -141.658315 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -515.878770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.878770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.128119 (E_RNA) where: Base-Base interactions energy: -378.965 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.753 local terms energy: -139.409877 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 3.249 (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: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -523.394306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.394306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.042176 (E_RNA) where: Base-Base interactions energy: -383.015 where: short stacking energy: -141.408 Base-Backbone interact. energy: -0.025 local terms energy: -142.002466 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -465.629392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.629392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.970048 (E_RNA) where: Base-Base interactions energy: -337.966 where: short stacking energy: -122.982 Base-Backbone interact. energy: 0.404 local terms energy: -134.408315 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -434.124681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.124681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.314970 (E_RNA) where: Base-Base interactions energy: -326.570 where: short stacking energy: -110.483 Base-Backbone interact. energy: 1.052 local terms energy: -114.796912 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -473.635530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.635530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.819967 (E_RNA) where: Base-Base interactions energy: -356.801 where: short stacking energy: -129.978 Base-Backbone interact. energy: 0.520 local terms energy: -128.538964 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -437.171179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.171179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.885764 (E_RNA) where: Base-Base interactions energy: -326.910 where: short stacking energy: -110.788 Base-Backbone interact. energy: 2.129 local terms energy: -117.105039 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -399.678843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.678843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.773588 (E_RNA) where: Base-Base interactions energy: -305.732 where: short stacking energy: -119.590 Base-Backbone interact. energy: -0.661 local terms energy: -112.380767 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 19.095 (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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -598.355040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.355040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518532 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.008 local terms energy: -158.085267 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -587.437585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779081 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.002 local terms energy: -159.121358 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.341 (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: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -533.336164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.336164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.837902 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -146.072 Base-Backbone interact. energy: 1.269 local terms energy: -141.804646 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -39.124 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: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -507.566757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.566757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.838289 (E_RNA) where: Base-Base interactions energy: -373.778 where: short stacking energy: -138.504 Base-Backbone interact. energy: -1.290 local terms energy: -138.769887 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -526.587297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.587297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.306999 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.044 local terms energy: -129.201378 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -455.943541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.943541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.094673 (E_RNA) where: Base-Base interactions energy: -328.351 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.316 local terms energy: -131.428103 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 4.151 (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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -441.398688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.398688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.264891 (E_RNA) where: Base-Base interactions energy: -325.392 where: short stacking energy: -118.557 Base-Backbone interact. energy: 0.695 local terms energy: -121.568502 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 4.866 (S_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: 19 Temperature: 1.250000 Total energy: -488.073761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.073761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.655690 (E_RNA) where: Base-Base interactions energy: -361.388 where: short stacking energy: -131.336 Base-Backbone interact. energy: -0.029 local terms energy: -128.238561 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -413.565003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.565003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.049937 (E_RNA) where: Base-Base interactions energy: -303.691 where: short stacking energy: -107.846 Base-Backbone interact. energy: -0.281 local terms energy: -118.078435 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -403.197693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.197693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.718351 (E_RNA) where: Base-Base interactions energy: -308.363 where: short stacking energy: -113.758 Base-Backbone interact. energy: 1.582 local terms energy: -103.937931 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -597.136309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.136309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590709 (E_RNA) where: Base-Base interactions energy: -441.176 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.010 local terms energy: -156.405505 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.723 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: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -585.457107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.838890 (E_RNA) where: Base-Base interactions energy: -436.196 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.001 local terms energy: -150.642706 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -534.076317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.076317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.697530 (E_RNA) where: Base-Base interactions energy: -391.951 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.504 local terms energy: -142.242965 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -38.848 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: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -509.379210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.324792 (E_RNA) where: Base-Base interactions energy: -363.608 where: short stacking energy: -135.808 Base-Backbone interact. energy: -1.580 local terms energy: -146.136933 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -516.023478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.023478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.229897 (E_RNA) where: Base-Base interactions energy: -385.134 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.751 local terms energy: -138.344551 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -457.837741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.837741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.252256 (E_RNA) where: Base-Base interactions energy: -342.230 where: short stacking energy: -128.865 Base-Backbone interact. energy: 0.457 local terms energy: -124.479037 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -501.104526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.104526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.263645 (E_RNA) where: Base-Base interactions energy: -375.796 where: short stacking energy: -141.870 Base-Backbone interact. energy: 2.062 local terms energy: -130.529662 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -427.276438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.276438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.936507 (E_RNA) where: Base-Base interactions energy: -320.405 where: short stacking energy: -113.935 Base-Backbone interact. energy: 0.559 local terms energy: -112.089966 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -427.660401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.660401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.402606 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -117.943 Base-Backbone interact. energy: 1.454 local terms energy: -110.128444 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 7.742 (S_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: 20 Temperature: 1.350000 Total energy: -403.729845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.729845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.113350 (E_RNA) where: Base-Base interactions energy: -293.638 where: short stacking energy: -99.625 Base-Backbone interact. energy: 5.098 local terms energy: -121.573688 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -588.641324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.759560 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.043 local terms energy: -156.813118 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -592.950837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.950837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.310572 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.001 local terms energy: -157.875105 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -537.243501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.243501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.403457 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.364 local terms energy: -149.356055 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 3.160 (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: 21 Temperature: 1.050000 Total energy: -511.466424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.466424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.278142 (E_RNA) where: Base-Base interactions energy: -380.693 where: short stacking energy: -134.894 Base-Backbone interact. energy: -0.857 local terms energy: -135.727844 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 5.812 (S_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: 21 Temperature: 1.100000 Total energy: -502.146124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.146124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.660766 (E_RNA) where: Base-Base interactions energy: -372.404 where: short stacking energy: -130.386 Base-Backbone interact. energy: -0.037 local terms energy: -132.220336 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -522.524732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.637002 (E_RNA) where: Base-Base interactions energy: -381.950 where: short stacking energy: -140.225 Base-Backbone interact. energy: 2.294 local terms energy: -144.981338 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -469.246780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.246780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.308834 (E_RNA) where: Base-Base interactions energy: -345.083 where: short stacking energy: -124.948 Base-Backbone interact. energy: -0.757 local terms energy: -128.468819 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -440.893634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.893634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.172928 (E_RNA) where: Base-Base interactions energy: -324.135 where: short stacking energy: -110.069 Base-Backbone interact. energy: -0.160 local terms energy: -120.878175 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 4.279 (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: 21 Temperature: 1.300000 Total energy: -419.569883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.569883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.317492 (E_RNA) where: Base-Base interactions energy: -315.694 where: short stacking energy: -110.794 Base-Backbone interact. energy: -1.478 local terms energy: -112.007777 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -378.437847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.437847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.743259 (E_RNA) where: Base-Base interactions energy: -279.376 where: short stacking energy: -103.167 Base-Backbone interact. energy: 0.799 local terms energy: -109.166460 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -598.003431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.003431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.150663 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.002 local terms energy: -158.989476 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -573.018999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.018999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.191057 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.186 local terms energy: -146.802410 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -48.141 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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -524.634382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.634382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.471607 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -140.439 Base-Backbone interact. energy: -1.477 local terms energy: -137.638766 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -521.584867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.584867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.818663 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.427 local terms energy: -143.515351 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -522.196908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.196908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223008 (E_RNA) where: Base-Base interactions energy: -387.480 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.134 local terms energy: -137.609453 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -505.742406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.742406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365192 (E_RNA) where: Base-Base interactions energy: -378.355 where: short stacking energy: -138.012 Base-Backbone interact. energy: 1.640 local terms energy: -131.650168 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -446.566347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.566347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.035543 (E_RNA) where: Base-Base interactions energy: -331.720 where: short stacking energy: -124.455 Base-Backbone interact. energy: 3.559 local terms energy: -129.874032 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 11.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -426.864210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.864210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.686029 (E_RNA) where: Base-Base interactions energy: -309.899 where: short stacking energy: -104.974 Base-Backbone interact. energy: -0.574 local terms energy: -122.212585 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -387.298373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.813763 (E_RNA) where: Base-Base interactions energy: -284.327 where: short stacking energy: -102.613 Base-Backbone interact. energy: 4.049 local terms energy: -118.535784 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -398.778254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.778254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.690553 (E_RNA) where: Base-Base interactions energy: -302.712 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.635 local terms energy: -104.344305 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -591.607718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.895555 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.002 local terms energy: -161.572666 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -49.440 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -583.090454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187939 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.005 local terms energy: -160.152646 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -48.348 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -529.024383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.024383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.305763 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -144.197 Base-Backbone interact. energy: -1.218 local terms energy: -148.390134 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -523.355565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.355565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.300289 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -143.644 Base-Backbone interact. energy: -1.251 local terms energy: -132.545937 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -38.038 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: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -526.288821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.288821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.309198 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -145.525 Base-Backbone interact. energy: -0.141 local terms energy: -139.745988 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 5.020 (S_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: 23 Temperature: 1.150000 Total energy: -510.173705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.173705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.175208 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.475 local terms energy: -134.473984 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 3.002 (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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -441.375185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.375185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.107489 (E_RNA) where: Base-Base interactions energy: -326.925 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.160 local terms energy: -125.021813 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 10.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -436.554932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.554932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.043451 (E_RNA) where: Base-Base interactions energy: -330.472 where: short stacking energy: -113.634 Base-Backbone interact. energy: 4.370 local terms energy: -114.941884 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -369.510779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.510779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.071490 (E_RNA) where: Base-Base interactions energy: -283.310 where: short stacking energy: -105.312 Base-Backbone interact. energy: -0.698 local terms energy: -103.063155 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 17.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -394.164332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.164332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.423599 (E_RNA) where: Base-Base interactions energy: -290.575 where: short stacking energy: -102.287 Base-Backbone interact. energy: -1.266 local terms energy: -111.730070 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -588.856126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163449 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.007 local terms energy: -168.178584 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -47.948 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -585.586287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.586287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777550 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.001 local terms energy: -154.371547 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -526.574127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.574127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534750 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.394 local terms energy: -134.657134 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -39.627 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -511.390533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.390533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.060275 (E_RNA) where: Base-Base interactions energy: -374.983 where: short stacking energy: -136.942 Base-Backbone interact. energy: -1.568 local terms energy: -136.509458 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 1.670 (S_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: 24 Temperature: 1.100000 Total energy: -511.634977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.634977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.128955 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.169 local terms energy: -135.439889 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 4.494 (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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -509.722212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.722212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.306638 (E_RNA) where: Base-Base interactions energy: -384.178 where: short stacking energy: -138.601 Base-Backbone interact. energy: 0.035 local terms energy: -126.164380 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -37.040 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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -442.156996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.156996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.898064 (E_RNA) where: Base-Base interactions energy: -316.422 where: short stacking energy: -111.468 Base-Backbone interact. energy: 0.457 local terms energy: -131.933097 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 5.741 (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: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -442.707421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.707421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.888613 (E_RNA) where: Base-Base interactions energy: -329.659 where: short stacking energy: -120.257 Base-Backbone interact. energy: 0.610 local terms energy: -122.839954 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -420.299161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.299161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.825524 (E_RNA) where: Base-Base interactions energy: -325.904 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.287 local terms energy: -97.634159 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -357.935262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.935262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.935294 (E_RNA) where: Base-Base interactions energy: -261.815 where: short stacking energy: -97.481 Base-Backbone interact. energy: 0.498 local terms energy: -110.617742 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 14.000 (S_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: 25 Temperature: 0.900000 Total energy: -593.368963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596773 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.008 local terms energy: -165.319822 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -589.234382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.484132 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -161.461865 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -48.861 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: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -541.799102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.799102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.211816 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.650 local terms energy: -142.773576 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -36.143 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: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -521.173037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.173037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.527700 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -137.989 Base-Backbone interact. energy: -0.883 local terms energy: -128.939197 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -505.959055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.959055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.605754 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -138.254 Base-Backbone interact. energy: -1.010 local terms energy: -124.825638 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -503.012460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.012460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.880461 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -133.339 Base-Backbone interact. energy: -1.569 local terms energy: -137.543751 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -39.764 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -444.272672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.272672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.915955 (E_RNA) where: Base-Base interactions energy: -330.713 where: short stacking energy: -109.528 Base-Backbone interact. energy: -0.596 local terms energy: -115.606993 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -442.797742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.797742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.941883 (E_RNA) where: Base-Base interactions energy: -338.547 where: short stacking energy: -115.872 Base-Backbone interact. energy: 0.503 local terms energy: -112.897543 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 8.144 (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: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -412.687611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.687611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.339115 (E_RNA) where: Base-Base interactions energy: -311.146 where: short stacking energy: -110.568 Base-Backbone interact. energy: -1.102 local terms energy: -106.091720 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -383.097243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.097243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.624670 (E_RNA) where: Base-Base interactions energy: -279.044 where: short stacking energy: -102.212 Base-Backbone interact. energy: 1.174 local terms energy: -110.754235 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -593.132098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.132098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428313 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.005 local terms energy: -164.489949 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -593.847443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148500 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.001 local terms energy: -161.513850 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -543.024807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.024807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885663 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -138.963 Base-Backbone interact. energy: 1.215 local terms energy: -154.582800 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -40.645 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: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -555.447559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.447559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528739 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.846 local terms energy: -137.205884 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -508.840501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.840501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.842163 (E_RNA) where: Base-Base interactions energy: -367.851 where: short stacking energy: -132.979 Base-Backbone interact. energy: -0.997 local terms energy: -144.993563 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -509.266264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.266264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.991620 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.238 local terms energy: -133.260689 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -431.426434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.426434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.169328 (E_RNA) where: Base-Base interactions energy: -322.200 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.494 local terms energy: -120.475399 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -423.939835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.939835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.610777 (E_RNA) where: Base-Base interactions energy: -313.606 where: short stacking energy: -109.100 Base-Backbone interact. energy: -0.032 local terms energy: -116.972169 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -413.915455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.915455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.213967 (E_RNA) where: Base-Base interactions energy: -301.621 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.583 local terms energy: -121.010250 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 9.299 (S_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: 26 Temperature: 1.350000 Total energy: -349.834567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.834567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.119005 (E_RNA) where: Base-Base interactions energy: -265.524 where: short stacking energy: -79.627 Base-Backbone interact. energy: 7.618 local terms energy: -98.212609 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -602.948389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.948389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.201242 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.122 local terms energy: -166.449059 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -49.762 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -589.370620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.370620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.731629 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.000 local terms energy: -166.650826 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.143 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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -547.472560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.472560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905273 (E_RNA) where: Base-Base interactions energy: -402.968 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.048 local terms energy: -145.889278 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -38.741 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -557.610548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396911 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.387 local terms energy: -148.217136 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -42.860 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -512.719581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.719581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.424441 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -136.983 Base-Backbone interact. energy: -0.321 local terms energy: -134.621082 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 1.705 (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: 27 Temperature: 1.150000 Total energy: -503.471273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.471273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.824390 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.099 local terms energy: -140.720061 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -37.406 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: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -411.897948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.897948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.903605 (E_RNA) where: Base-Base interactions energy: -302.231 where: short stacking energy: -119.491 Base-Backbone interact. energy: 1.643 local terms energy: -122.315641 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 11.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -423.635747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.635747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.003158 (E_RNA) where: Base-Base interactions energy: -308.279 where: short stacking energy: -106.163 Base-Backbone interact. energy: -0.236 local terms energy: -120.488482 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 5.367 (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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -406.810610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.810610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.233881 (E_RNA) where: Base-Base interactions energy: -306.345 where: short stacking energy: -103.258 Base-Backbone interact. energy: -0.289 local terms energy: -107.600236 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -369.915435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.915435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.815060 (E_RNA) where: Base-Base interactions energy: -274.304 where: short stacking energy: -104.319 Base-Backbone interact. energy: 3.909 local terms energy: -109.420392 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 9.900 (S_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: 28 Temperature: 0.900000 Total energy: -596.582917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939453 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.005 local terms energy: -162.913598 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.050 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -593.548731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894290 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.002 local terms energy: -162.453676 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.343 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -562.651303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867559 (E_RNA) where: Base-Base interactions energy: -416.221 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.395 local terms energy: -146.251773 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -533.302771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282444 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -135.198 Base-Backbone interact. energy: 0.197 local terms energy: -142.217794 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -36.626 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -518.692574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.692574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.189803 (E_RNA) where: Base-Base interactions energy: -394.621 where: short stacking energy: -148.810 Base-Backbone interact. energy: 3.334 local terms energy: -128.903278 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -509.240760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.745695 (E_RNA) where: Base-Base interactions energy: -383.276 where: short stacking energy: -141.339 Base-Backbone interact. energy: -1.064 local terms energy: -126.406333 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -40.985 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: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -443.047071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.047071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.802813 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -112.433 Base-Backbone interact. energy: -0.275 local terms energy: -127.453203 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -22.379 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: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -464.906479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.906479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.001029 (E_RNA) where: Base-Base interactions energy: -338.168 where: short stacking energy: -128.787 Base-Backbone interact. energy: 0.062 local terms energy: -130.894525 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -330.009014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.009014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.087302 (E_RNA) where: Base-Base interactions energy: -237.426 where: short stacking energy: -81.659 Base-Backbone interact. energy: -0.288 local terms energy: -102.373750 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 10.078 (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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -385.627278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.627278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.950917 (E_RNA) where: Base-Base interactions energy: -285.375 where: short stacking energy: -102.175 Base-Backbone interact. energy: -0.554 local terms energy: -106.022102 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 6.324 (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: 29 Temperature: 0.900000 Total energy: -599.027584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.027584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176258 (E_RNA) where: Base-Base interactions energy: -431.777 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.002 local terms energy: -167.397181 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -597.868000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.868000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081124 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.045 local terms energy: -166.018111 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -571.113973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383830 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.330 local terms energy: -147.433046 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -43.828 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -521.926440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.926440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.640580 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.685 local terms energy: -142.393355 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -523.946433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.946433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.877788 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.268 local terms energy: -137.061648 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -38.173 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -502.147661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.147661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.010790 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.761 local terms energy: -132.164750 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -429.829620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.829620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.021136 (E_RNA) where: Base-Base interactions energy: -323.164 where: short stacking energy: -112.357 Base-Backbone interact. energy: 2.186 local terms energy: -116.042646 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 7.192 (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: 29 Temperature: 1.250000 Total energy: -460.768756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.768756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.598257 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -127.721 Base-Backbone interact. energy: -0.092 local terms energy: -128.645644 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -381.880779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.880779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.115602 (E_RNA) where: Base-Base interactions energy: -272.918 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.666 local terms energy: -116.532102 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 8.235 (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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -411.308547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.308547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.178935 (E_RNA) where: Base-Base interactions energy: -311.483 where: short stacking energy: -110.710 Base-Backbone interact. energy: -1.056 local terms energy: -107.640416 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -604.656906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.656906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894352 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.001 local terms energy: -163.634013 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -597.043201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295004 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.313 local terms energy: -160.870947 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -526.101632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.101632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.341497 (E_RNA) where: Base-Base interactions energy: -383.548 where: short stacking energy: -142.452 Base-Backbone interact. energy: 3.376 local terms energy: -147.169479 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -560.799304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.129821 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.286 local terms energy: -146.015069 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -515.205987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.205987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.075791 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -139.109 Base-Backbone interact. energy: -0.059 local terms energy: -144.267734 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -503.161623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.161623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101712 (E_RNA) where: Base-Base interactions energy: -362.104 where: short stacking energy: -128.729 Base-Backbone interact. energy: -1.140 local terms energy: -143.857545 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -476.412982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.412982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.976249 (E_RNA) where: Base-Base interactions energy: -353.892 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.349 local terms energy: -129.098080 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -430.282373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.282373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.984058 (E_RNA) where: Base-Base interactions energy: -315.281 where: short stacking energy: -112.183 Base-Backbone interact. energy: -0.469 local terms energy: -122.233892 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -404.992335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.992335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.727931 (E_RNA) where: Base-Base interactions energy: -305.468 where: short stacking energy: -112.566 Base-Backbone interact. energy: 1.525 local terms energy: -109.785443 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -426.069199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.069199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.018915 (E_RNA) where: Base-Base interactions energy: -322.859 where: short stacking energy: -129.833 Base-Backbone interact. energy: 1.621 local terms energy: -115.780629 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 10.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -596.497356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.497356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.610694 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.001 local terms energy: -166.670177 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -51.854 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -595.584420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.970988 (E_RNA) where: Base-Base interactions energy: -424.018 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.578 local terms energy: -171.375006 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.326 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -521.582730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.582730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.066798 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.267 local terms energy: -135.696467 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 1.484 (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: 31 Temperature: 1.050000 Total energy: -559.946870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.946870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016641 (E_RNA) where: Base-Base interactions energy: -413.066 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.600 local terms energy: -146.350911 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -520.556188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.556188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.499816 (E_RNA) where: Base-Base interactions energy: -381.958 where: short stacking energy: -143.312 Base-Backbone interact. energy: 1.845 local terms energy: -143.386463 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -501.334223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.334223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.680104 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.658 local terms energy: -126.260349 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -468.404318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.404318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.998335 (E_RNA) where: Base-Base interactions energy: -352.450 where: short stacking energy: -128.279 Base-Backbone interact. energy: 0.575 local terms energy: -125.123528 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -414.086270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.086270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.675860 (E_RNA) where: Base-Base interactions energy: -300.435 where: short stacking energy: -110.186 Base-Backbone interact. energy: 2.804 local terms energy: -122.044045 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -421.482729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.482729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.869984 (E_RNA) where: Base-Base interactions energy: -310.952 where: short stacking energy: -111.984 Base-Backbone interact. energy: 1.945 local terms energy: -116.862848 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -429.204028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.204028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.145039 (E_RNA) where: Base-Base interactions energy: -321.205 where: short stacking energy: -117.017 Base-Backbone interact. energy: 1.806 local terms energy: -116.746128 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 6.941 (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: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -602.705159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.705159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846358 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.010 local terms energy: -165.621265 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -599.729121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369960 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.001 local terms energy: -175.940896 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.399 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -553.406678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.406678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.711763 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.488 local terms energy: -142.395048 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -525.673906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.673906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866261 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.122 local terms energy: -136.473711 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -39.984 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: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -512.928801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.838266 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.510 local terms energy: -132.165580 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -523.494360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.280495 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.489 local terms energy: -132.712942 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -478.956626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.956626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.599633 (E_RNA) where: Base-Base interactions energy: -353.064 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.140 local terms energy: -133.394850 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -407.473210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.473210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.794136 (E_RNA) where: Base-Base interactions energy: -307.017 where: short stacking energy: -114.985 Base-Backbone interact. energy: 1.426 local terms energy: -112.203297 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 10.321 (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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -447.934578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.934578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.730018 (E_RNA) where: Base-Base interactions energy: -319.278 where: short stacking energy: -113.045 Base-Backbone interact. energy: 1.653 local terms energy: -137.105136 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -384.828011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.828011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.417181 (E_RNA) where: Base-Base interactions energy: -284.566 where: short stacking energy: -100.695 Base-Backbone interact. energy: 0.859 local terms energy: -110.710569 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -603.286223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.286223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388550 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.042 local terms energy: -161.920636 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.698 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -593.585262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.150788 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.124 local terms energy: -163.841961 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -557.958117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.847175 (E_RNA) where: Base-Base interactions energy: -409.299 where: short stacking energy: -150.586 Base-Backbone interact. energy: -1.094 local terms energy: -148.454028 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -527.957292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.957292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.317889 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -140.777 Base-Backbone interact. energy: 0.064 local terms energy: -132.660899 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -515.742119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.742119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.819652 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -137.358 Base-Backbone interact. energy: 4.154 local terms energy: -143.629516 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -511.497853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.497853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.646265 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -139.208 Base-Backbone interact. energy: 0.568 local terms energy: -127.073881 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -486.692562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.692562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.638223 (E_RNA) where: Base-Base interactions energy: -360.888 where: short stacking energy: -132.477 Base-Backbone interact. energy: 0.065 local terms energy: -133.815802 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 7.946 (S_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: 33 Temperature: 1.250000 Total energy: -454.074856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.074856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.247651 (E_RNA) where: Base-Base interactions energy: -335.945 where: short stacking energy: -117.324 Base-Backbone interact. energy: 0.770 local terms energy: -121.072717 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -404.085153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.085153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.756596 (E_RNA) where: Base-Base interactions energy: -296.948 where: short stacking energy: -88.436 Base-Backbone interact. energy: 0.241 local terms energy: -114.049572 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -384.155086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.155086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.715013 (E_RNA) where: Base-Base interactions energy: -280.854 where: short stacking energy: -98.342 Base-Backbone interact. energy: -0.146 local terms energy: -112.715346 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -610.083603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.083603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.200950 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.002 local terms energy: -166.736866 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.887 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: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -594.699676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069537 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.001 local terms energy: -167.265037 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -569.767222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.767222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.999914 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.349 local terms energy: -143.602674 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -511.549112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.549112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.282936 (E_RNA) where: Base-Base interactions energy: -378.493 where: short stacking energy: -130.089 Base-Backbone interact. energy: -0.756 local terms energy: -135.034133 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -515.078591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.078591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.681226 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.233 local terms energy: -140.229474 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -494.056809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.056809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.409530 (E_RNA) where: Base-Base interactions energy: -362.185 where: short stacking energy: -135.458 Base-Backbone interact. energy: 3.774 local terms energy: -138.999169 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 3.353 (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: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -454.997201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.997201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.482281 (E_RNA) where: Base-Base interactions energy: -343.824 where: short stacking energy: -119.355 Base-Backbone interact. energy: -0.316 local terms energy: -116.342312 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -477.499472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.499472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.110619 (E_RNA) where: Base-Base interactions energy: -351.919 where: short stacking energy: -135.494 Base-Backbone interact. energy: 0.541 local terms energy: -133.732731 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 7.611 (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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -411.946863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.946863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.067286 (E_RNA) where: Base-Base interactions energy: -313.863 where: short stacking energy: -110.395 Base-Backbone interact. energy: -0.159 local terms energy: -102.045298 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -26.783 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: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -407.167455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.167455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.929606 (E_RNA) where: Base-Base interactions energy: -300.451 where: short stacking energy: -99.069 Base-Backbone interact. energy: 1.819 local terms energy: -112.298041 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -601.967973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.967973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.289530 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.278 local terms energy: -166.393716 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -565.677012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795109 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.416 local terms energy: -149.263500 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -594.210875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.210875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576496 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.010 local terms energy: -170.989154 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -531.277312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.277312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.746549 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -145.839 Base-Backbone interact. energy: 1.469 local terms energy: -139.257928 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 2.469 (S_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: 35 Temperature: 1.100000 Total energy: -510.652669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.652669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.447590 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.542 local terms energy: -135.996087 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -497.145405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.145405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.223294 (E_RNA) where: Base-Base interactions energy: -369.213 where: short stacking energy: -135.088 Base-Backbone interact. energy: 0.961 local terms energy: -133.970670 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 5.078 (S_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: 35 Temperature: 1.200000 Total energy: -469.602078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.602078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.370753 (E_RNA) where: Base-Base interactions energy: -358.823 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.076 local terms energy: -111.471744 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -30.376 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -420.331689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.331689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.813484 (E_RNA) where: Base-Base interactions energy: -303.496 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.121 local terms energy: -119.196995 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -446.747560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.747560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.728478 (E_RNA) where: Base-Base interactions energy: -327.440 where: short stacking energy: -119.018 Base-Backbone interact. energy: 0.113 local terms energy: -123.401934 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -404.892766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.892766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.144228 (E_RNA) where: Base-Base interactions energy: -303.917 where: short stacking energy: -103.802 Base-Backbone interact. energy: 3.430 local terms energy: -112.657158 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -605.119869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.119869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.305932 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.004 local terms energy: -166.972080 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.877 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -570.376731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.376731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.763239 (E_RNA) where: Base-Base interactions energy: -412.921 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.869 local terms energy: -158.855960 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -584.752652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959826 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.011 local terms energy: -155.841366 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -532.850410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.850410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.410462 (E_RNA) where: Base-Base interactions energy: -389.503 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.676 local terms energy: -143.231637 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -39.918 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -509.980570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.980570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.934490 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -134.584 Base-Backbone interact. energy: 0.646 local terms energy: -137.735380 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.954 (S_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: 36 Temperature: 1.150000 Total energy: -463.013525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.013525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.188697 (E_RNA) where: Base-Base interactions energy: -351.680 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.514 local terms energy: -113.994195 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 3.175 (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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -459.377119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.377119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.306253 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -110.386 Base-Backbone interact. energy: 0.629 local terms energy: -127.566828 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -430.814542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.814542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.996818 (E_RNA) where: Base-Base interactions energy: -317.608 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.209 local terms energy: -119.179711 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -450.726007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.726007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.374957 (E_RNA) where: Base-Base interactions energy: -325.326 where: short stacking energy: -125.931 Base-Backbone interact. energy: 1.310 local terms energy: -131.358775 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -412.148516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.148516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.203810 (E_RNA) where: Base-Base interactions energy: -283.895 where: short stacking energy: -109.101 Base-Backbone interact. energy: -0.729 local terms energy: -133.580276 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -607.110262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186693 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.166 local terms energy: -176.939332 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -591.200415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.531365 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.003 local terms energy: -155.019245 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -50.755 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -555.164707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.164707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627849 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -153.177 Base-Backbone interact. energy: -1.004 local terms energy: -141.231631 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -39.997 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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -532.185169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.185169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350917 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -135.538 Base-Backbone interact. energy: 3.449 local terms energy: -146.929224 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -37.938 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: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -520.338579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.149438 (E_RNA) where: Base-Base interactions energy: -383.346 where: short stacking energy: -137.549 Base-Backbone interact. energy: -0.551 local terms energy: -138.252907 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -465.276573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.276573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.997537 (E_RNA) where: Base-Base interactions energy: -343.305 where: short stacking energy: -124.243 Base-Backbone interact. energy: 2.715 local terms energy: -129.547330 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -433.989558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.989558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.415343 (E_RNA) where: Base-Base interactions energy: -334.346 where: short stacking energy: -120.230 Base-Backbone interact. energy: -2.003 local terms energy: -103.067217 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -466.626879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.626879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.087858 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -125.795 Base-Backbone interact. energy: -0.375 local terms energy: -110.031422 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -396.536421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.536421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.344557 (E_RNA) where: Base-Base interactions energy: -297.446 where: short stacking energy: -104.440 Base-Backbone interact. energy: -0.372 local terms energy: -106.526227 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 7.808 (S_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: 37 Temperature: 1.350000 Total energy: -393.983107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.983107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.537964 (E_RNA) where: Base-Base interactions energy: -287.526 where: short stacking energy: -107.100 Base-Backbone interact. energy: 0.922 local terms energy: -113.934466 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 6.555 (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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -596.566704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.111002 (E_RNA) where: Base-Base interactions energy: -433.533 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.000 local terms energy: -164.008795 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -594.777913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340114 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.010 local terms energy: -160.751886 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -52.536 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -560.939901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.939901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.332693 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.383 local terms energy: -150.263842 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -537.633044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.633044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.178750 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -145.402 Base-Backbone interact. energy: 1.398 local terms energy: -138.028440 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -519.877532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.877532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.429486 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -142.042 Base-Backbone interact. energy: 2.813 local terms energy: -131.337521 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -473.574964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.574964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.836818 (E_RNA) where: Base-Base interactions energy: -353.948 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.661 local terms energy: -132.817563 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 11.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -473.131646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.131646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.127133 (E_RNA) where: Base-Base interactions energy: -346.368 where: short stacking energy: -128.715 Base-Backbone interact. energy: -0.010 local terms energy: -129.749486 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 2.995 (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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -437.458257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.458257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.811787 (E_RNA) where: Base-Base interactions energy: -326.452 where: short stacking energy: -121.411 Base-Backbone interact. energy: 0.183 local terms energy: -122.543334 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 11.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -414.603131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.603131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.270313 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -116.496 Base-Backbone interact. energy: 2.997 local terms energy: -115.586457 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -393.328531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.328531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.577049 (E_RNA) where: Base-Base interactions energy: -293.154 where: short stacking energy: -99.151 Base-Backbone interact. energy: 0.032 local terms energy: -104.455702 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 4.249 (S_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: 39 Temperature: 0.900000 Total energy: -601.930271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.092802 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.001 local terms energy: -162.762403 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.058 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -596.524444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.612422 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.239 local terms energy: -158.875922 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.598 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: 39 Temperature: 1.000000 Total energy: -557.967360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098167 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.394 local terms energy: -142.504679 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -555.300282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.300282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065704 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -145.355 Base-Backbone interact. energy: 1.384 local terms energy: -153.765997 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -37.779 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -526.482856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.482856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.907881 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.575 local terms energy: -131.649748 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -460.852125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.852125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280870 (E_RNA) where: Base-Base interactions energy: -342.250 where: short stacking energy: -122.262 Base-Backbone interact. energy: -2.134 local terms energy: -127.779908 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -480.643514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.727593 (E_RNA) where: Base-Base interactions energy: -352.606 where: short stacking energy: -129.786 Base-Backbone interact. energy: -0.691 local terms energy: -133.429857 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 6.084 (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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -436.989857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.989857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.697508 (E_RNA) where: Base-Base interactions energy: -320.506 where: short stacking energy: -120.475 Base-Backbone interact. energy: -1.457 local terms energy: -123.733881 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 8.708 (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: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -415.937208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.937208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.943260 (E_RNA) where: Base-Base interactions energy: -311.379 where: short stacking energy: -106.144 Base-Backbone interact. energy: 0.955 local terms energy: -109.519377 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -393.893812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.893812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.825105 (E_RNA) where: Base-Base interactions energy: -292.955 where: short stacking energy: -94.856 Base-Backbone interact. energy: -0.831 local terms energy: -104.039825 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -599.591577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.591577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035601 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.001 local terms energy: -162.500472 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -596.559122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.559122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920160 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.403 local terms energy: -159.880503 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.091 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -560.177877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.177877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062576 (E_RNA) where: Base-Base interactions energy: -417.043 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.587 local terms energy: -143.432645 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -41.213 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: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -535.461576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254251 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.550 local terms energy: -146.532958 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -523.943910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.943910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.659321 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -143.475 Base-Backbone interact. energy: 1.098 local terms energy: -138.469457 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -38.657 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: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -461.342517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.342517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.749573 (E_RNA) where: Base-Base interactions energy: -338.828 where: short stacking energy: -124.875 Base-Backbone interact. energy: -0.581 local terms energy: -126.804700 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -479.582018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.582018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.196024 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.230 local terms energy: -134.057191 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -37.270 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -448.022884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.022884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.179769 (E_RNA) where: Base-Base interactions energy: -327.582 where: short stacking energy: -128.221 Base-Backbone interact. energy: -0.521 local terms energy: -126.077186 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -423.075948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.075948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.929414 (E_RNA) where: Base-Base interactions energy: -316.119 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.022 local terms energy: -108.788118 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -407.312207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.312207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.301876 (E_RNA) where: Base-Base interactions energy: -304.774 where: short stacking energy: -108.103 Base-Backbone interact. energy: 1.955 local terms energy: -113.482390 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -600.813601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.813601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.969324 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.001 local terms energy: -161.750296 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -599.061669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.061669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395348 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.048 local terms energy: -169.249502 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -560.733190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.733190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255613 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.051 local terms energy: -136.869358 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -41.064 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -531.005401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.533402 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.359 local terms energy: -133.071456 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -38.915 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -525.289533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.289533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.743405 (E_RNA) where: Base-Base interactions energy: -387.377 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.127 local terms energy: -139.240148 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 1.454 (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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -498.593370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.593370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.702068 (E_RNA) where: Base-Base interactions energy: -367.646 where: short stacking energy: -141.411 Base-Backbone interact. energy: 0.916 local terms energy: -135.972925 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -447.798988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.798988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.304104 (E_RNA) where: Base-Base interactions energy: -332.204 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.523 local terms energy: -119.577649 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -428.631048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.631048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.726684 (E_RNA) where: Base-Base interactions energy: -316.390 where: short stacking energy: -107.203 Base-Backbone interact. energy: 1.405 local terms energy: -119.741906 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -440.801686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.801686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.421250 (E_RNA) where: Base-Base interactions energy: -320.549 where: short stacking energy: -125.284 Base-Backbone interact. energy: 3.135 local terms energy: -135.007405 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 11.620 (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: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -407.449055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.449055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.713975 (E_RNA) where: Base-Base interactions energy: -305.710 where: short stacking energy: -108.466 Base-Backbone interact. energy: 2.415 local terms energy: -112.419612 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -597.228443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.228443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341827 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.001 local terms energy: -162.780596 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -591.256751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.791172 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.044 local terms energy: -155.086641 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -570.066018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442809 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.196 local terms energy: -146.253567 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -536.741295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.741295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.601695 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -141.541 Base-Backbone interact. energy: -1.413 local terms energy: -155.631410 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 3.860 (S_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: 42 Temperature: 1.100000 Total energy: -524.925388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.925388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.135968 (E_RNA) where: Base-Base interactions energy: -385.479 where: short stacking energy: -137.693 Base-Backbone interact. energy: 0.061 local terms energy: -141.717186 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 2.211 (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: 42 Temperature: 1.150000 Total energy: -490.904223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.904223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.140471 (E_RNA) where: Base-Base interactions energy: -366.147 where: short stacking energy: -137.586 Base-Backbone interact. energy: -0.561 local terms energy: -127.432122 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -430.008881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.008881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.503417 (E_RNA) where: Base-Base interactions energy: -325.200 where: short stacking energy: -114.786 Base-Backbone interact. energy: 0.293 local terms energy: -112.596090 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 7.495 (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: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -452.400864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.400864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.495451 (E_RNA) where: Base-Base interactions energy: -335.633 where: short stacking energy: -121.322 Base-Backbone interact. energy: 1.065 local terms energy: -127.927616 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 10.095 (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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -442.942383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.942383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.716014 (E_RNA) where: Base-Base interactions energy: -327.314 where: short stacking energy: -122.859 Base-Backbone interact. energy: 0.828 local terms energy: -121.229548 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -29.643 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -419.902395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.902395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.651463 (E_RNA) where: Base-Base interactions energy: -322.310 where: short stacking energy: -120.235 Base-Backbone interact. energy: 1.997 local terms energy: -110.338320 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 10.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -600.329473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.329473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.708701 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.005 local terms energy: -170.341090 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -572.616073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.616073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.750858 (E_RNA) where: Base-Base interactions energy: -422.547 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.446 local terms energy: -149.757503 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -42.631 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: 43 Temperature: 1.000000 Total energy: -597.146214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.358974 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.001 local terms energy: -168.322732 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -50.826 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -546.719544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.719544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.837007 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -145.965 Base-Backbone interact. energy: 0.019 local terms energy: -150.054258 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -40.813 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: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -525.528508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.528508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.249477 (E_RNA) where: Base-Base interactions energy: -386.304 where: short stacking energy: -137.120 Base-Backbone interact. energy: 0.025 local terms energy: -140.970876 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.721 (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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -504.200744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.200744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.197219 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.032 local terms energy: -141.485129 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -36.712 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -434.734898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.734898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.946013 (E_RNA) where: Base-Base interactions energy: -333.018 where: short stacking energy: -119.707 Base-Backbone interact. energy: 1.303 local terms energy: -111.230192 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -440.201690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.201690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.483321 (E_RNA) where: Base-Base interactions energy: -324.838 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.401 local terms energy: -122.244317 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -442.920581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.920581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.454320 (E_RNA) where: Base-Base interactions energy: -329.240 where: short stacking energy: -116.876 Base-Backbone interact. energy: -1.305 local terms energy: -117.909167 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -28.963 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -432.157766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.157766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.282288 (E_RNA) where: Base-Base interactions energy: -317.049 where: short stacking energy: -118.617 Base-Backbone interact. energy: -0.702 local terms energy: -120.531508 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -602.171368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.517805 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.013 local terms energy: -169.565857 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -52.498 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -566.142300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.688630 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.472 local terms energy: -152.603424 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -593.823010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.823010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119846 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.044 local terms energy: -162.002444 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -537.519049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.807626 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -144.375 Base-Backbone interact. energy: 0.224 local terms energy: -137.787548 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -510.260823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.260823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.709784 (E_RNA) where: Base-Base interactions energy: -378.880 where: short stacking energy: -138.510 Base-Backbone interact. energy: -0.223 local terms energy: -133.607222 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 2.449 (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: 44 Temperature: 1.150000 Total energy: -516.683358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.683358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.877171 (E_RNA) where: Base-Base interactions energy: -379.444 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.056 local terms energy: -138.377681 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -446.691925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.691925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.295563 (E_RNA) where: Base-Base interactions energy: -336.256 where: short stacking energy: -118.678 Base-Backbone interact. energy: 3.169 local terms energy: -125.208196 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 11.604 (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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -461.385038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.385038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.121987 (E_RNA) where: Base-Base interactions energy: -340.286 where: short stacking energy: -125.473 Base-Backbone interact. energy: -1.562 local terms energy: -123.273673 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -410.001223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.001223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.877719 (E_RNA) where: Base-Base interactions energy: -311.792 where: short stacking energy: -107.753 Base-Backbone interact. energy: 0.394 local terms energy: -106.479394 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -395.290355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.290355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.468748 (E_RNA) where: Base-Base interactions energy: -303.001 where: short stacking energy: -118.493 Base-Backbone interact. energy: -0.240 local terms energy: -102.227690 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 10.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -596.573526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691687 (E_RNA) where: Base-Base interactions energy: -434.490 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.001 local terms energy: -162.200262 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -51.223 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -595.038939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.669879 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.042 local terms energy: -157.460575 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -48.873 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -567.112041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751668 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.415 local terms energy: -150.229889 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -551.976092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.976092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.608855 (E_RNA) where: Base-Base interactions energy: -405.246 where: short stacking energy: -144.506 Base-Backbone interact. energy: 0.309 local terms energy: -148.672174 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -511.343199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.343199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.397723 (E_RNA) where: Base-Base interactions energy: -378.579 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.336 local terms energy: -133.483051 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -505.780211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.780211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.247366 (E_RNA) where: Base-Base interactions energy: -367.123 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.495 local terms energy: -141.628929 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -435.677103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.677103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.675413 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -120.908 Base-Backbone interact. energy: 0.915 local terms energy: -121.418783 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 5.998 (S_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: 45 Temperature: 1.250000 Total energy: -473.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.266089 (E_RNA) where: Base-Base interactions energy: -355.391 where: short stacking energy: -119.185 Base-Backbone interact. energy: 0.184 local terms energy: -129.059355 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 10.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -391.037857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.037857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.087520 (E_RNA) where: Base-Base interactions energy: -280.827 where: short stacking energy: -99.870 Base-Backbone interact. energy: -1.197 local terms energy: -118.063640 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 9.050 (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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -412.772796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.772796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.306888 (E_RNA) where: Base-Base interactions energy: -307.125 where: short stacking energy: -101.792 Base-Backbone interact. energy: -1.317 local terms energy: -115.865478 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 11.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -605.236122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.731545 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.222 local terms energy: -169.554490 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -51.321 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -595.856508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.856508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052936 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.001 local terms energy: -157.791071 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -49.618 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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -558.069610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.069610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.334937 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.313 local terms energy: -144.514464 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -547.959940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.959940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.194173 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -150.004 Base-Backbone interact. energy: 1.541 local terms energy: -137.371772 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -516.213776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.213776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.240350 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -140.688 Base-Backbone interact. energy: 5.344 local terms energy: -141.202172 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 2.027 (S_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: 46 Temperature: 1.150000 Total energy: -521.169539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.169539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.550054 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -140.088 Base-Backbone interact. energy: -0.525 local terms energy: -135.554539 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -474.015912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.015912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.304705 (E_RNA) where: Base-Base interactions energy: -353.902 where: short stacking energy: -128.001 Base-Backbone interact. energy: 1.580 local terms energy: -129.053079 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -428.159427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.159427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.771000 (E_RNA) where: Base-Base interactions energy: -312.720 where: short stacking energy: -107.072 Base-Backbone interact. energy: -1.380 local terms energy: -116.670602 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -390.979564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.979564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.980201 (E_RNA) where: Base-Base interactions energy: -290.055 where: short stacking energy: -100.423 Base-Backbone interact. energy: 0.296 local terms energy: -107.221476 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -420.755876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.755876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.667621 (E_RNA) where: Base-Base interactions energy: -308.158 where: short stacking energy: -111.895 Base-Backbone interact. energy: 1.722 local terms energy: -123.231827 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 8.912 (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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -597.755195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.097221 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.082 local terms energy: -167.223208 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -600.883009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.443240 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.280 local terms energy: -163.300241 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.513 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: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -569.869801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283937 (E_RNA) where: Base-Base interactions energy: -415.903 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.693 local terms energy: -153.688382 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -41.598 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -528.228221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.228221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.740441 (E_RNA) where: Base-Base interactions energy: -384.689 where: short stacking energy: -136.324 Base-Backbone interact. energy: 0.217 local terms energy: -145.268411 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -546.035762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.035762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.279292 (E_RNA) where: Base-Base interactions energy: -388.118 where: short stacking energy: -139.286 Base-Backbone interact. energy: -0.680 local terms energy: -157.481670 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -470.025590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.025590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.613765 (E_RNA) where: Base-Base interactions energy: -342.857 where: short stacking energy: -124.710 Base-Backbone interact. energy: 0.738 local terms energy: -133.494839 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 5.588 (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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -508.207409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.207409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.992065 (E_RNA) where: Base-Base interactions energy: -374.707 where: short stacking energy: -140.784 Base-Backbone interact. energy: 1.826 local terms energy: -139.111113 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -379.871677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.871677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.833108 (E_RNA) where: Base-Base interactions energy: -278.239 where: short stacking energy: -91.033 Base-Backbone interact. energy: 0.469 local terms energy: -112.063590 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -413.424506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.424506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.790522 (E_RNA) where: Base-Base interactions energy: -305.568 where: short stacking energy: -100.110 Base-Backbone interact. energy: -0.714 local terms energy: -114.508563 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -416.106801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.106801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.157696 (E_RNA) where: Base-Base interactions energy: -303.727 where: short stacking energy: -106.033 Base-Backbone interact. energy: -1.026 local terms energy: -118.404715 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -603.250433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.645060 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.001 local terms energy: -166.671122 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -52.570 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -592.713241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.713241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242544 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.012 local terms energy: -163.737870 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -569.556870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.556870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871160 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -161.509 Base-Backbone interact. energy: 0.090 local terms energy: -151.015766 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -43.742 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: 48 Temperature: 1.050000 Total energy: -520.291181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.291181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.501476 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -141.079 Base-Backbone interact. energy: -0.426 local terms energy: -135.467872 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -536.449838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.449838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.885270 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -145.481 Base-Backbone interact. energy: 1.854 local terms energy: -136.828877 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -464.080753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.080753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.536829 (E_RNA) where: Base-Base interactions energy: -345.824 where: short stacking energy: -128.379 Base-Backbone interact. energy: 0.452 local terms energy: -126.164965 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 7.456 (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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -519.480584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.480584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.127396 (E_RNA) where: Base-Base interactions energy: -384.887 where: short stacking energy: -137.688 Base-Backbone interact. energy: 1.121 local terms energy: -136.360782 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -401.065287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.065287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.563420 (E_RNA) where: Base-Base interactions energy: -283.348 where: short stacking energy: -109.022 Base-Backbone interact. energy: -1.708 local terms energy: -129.627085 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 13.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -430.608019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.608019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.295545 (E_RNA) where: Base-Base interactions energy: -317.945 where: short stacking energy: -118.297 Base-Backbone interact. energy: 0.683 local terms energy: -116.032855 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -413.655867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.655867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.567847 (E_RNA) where: Base-Base interactions energy: -308.945 where: short stacking energy: -98.008 Base-Backbone interact. energy: -0.258 local terms energy: -114.364918 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 9.912 (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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -603.203389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464423 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.587 local terms energy: -169.121132 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.828 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -593.518164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.862869 (E_RNA) where: Base-Base interactions energy: -433.576 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.058 local terms energy: -160.228936 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -562.812749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.304360 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.316 local terms energy: -156.290742 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -41.269 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: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -545.436475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.436475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.820412 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -148.998 Base-Backbone interact. energy: 7.261 local terms energy: -140.921704 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -40.552 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -511.827602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.685724 (E_RNA) where: Base-Base interactions energy: -376.572 where: short stacking energy: -140.234 Base-Backbone interact. energy: 1.301 local terms energy: -138.414911 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -524.638910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.638910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.070309 (E_RNA) where: Base-Base interactions energy: -391.939 where: short stacking energy: -142.174 Base-Backbone interact. energy: -1.456 local terms energy: -132.675100 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -456.646553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.646553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.001924 (E_RNA) where: Base-Base interactions energy: -343.637 where: short stacking energy: -121.798 Base-Backbone interact. energy: 5.665 local terms energy: -123.029943 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 4.355 (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: 49 Temperature: 1.250000 Total energy: -438.364539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.364539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.091615 (E_RNA) where: Base-Base interactions energy: -340.461 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.478 local terms energy: -99.152967 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -25.805 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: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -381.234074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.234074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.290414 (E_RNA) where: Base-Base interactions energy: -293.953 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.586 local terms energy: -97.233729 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -425.798517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.798517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.792641 (E_RNA) where: Base-Base interactions energy: -318.670 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.311 local terms energy: -119.811254 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 12.994 (S_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: 50 Temperature: 0.900000 Total energy: -602.131981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.400753 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.001 local terms energy: -167.292135 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -590.404499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.404499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.811501 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.012 local terms energy: -163.762405 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -551.171163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.171163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.918611 (E_RNA) where: Base-Base interactions energy: -406.321 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.446 local terms energy: -145.150865 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -38.489 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -550.860455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.860455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.215924 (E_RNA) where: Base-Base interactions energy: -406.735 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.174 local terms energy: -144.306897 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -42.270 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: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -532.153556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.153556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.499412 (E_RNA) where: Base-Base interactions energy: -398.544 where: short stacking energy: -145.495 Base-Backbone interact. energy: 5.211 local terms energy: -139.166429 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -512.262180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.262180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.412493 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -141.773 Base-Backbone interact. energy: -1.049 local terms energy: -143.685422 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -437.589477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.589477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.956240 (E_RNA) where: Base-Base interactions energy: -326.291 where: short stacking energy: -108.482 Base-Backbone interact. energy: 0.590 local terms energy: -115.255262 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -464.630297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.630297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.748464 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.915 local terms energy: -126.305488 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -407.288385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.288385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.261601 (E_RNA) where: Base-Base interactions energy: -303.635 where: short stacking energy: -113.923 Base-Backbone interact. energy: -1.286 local terms energy: -117.341484 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 14.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -379.830449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.830449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.327978 (E_RNA) where: Base-Base interactions energy: -285.838 where: short stacking energy: -103.764 Base-Backbone interact. energy: 0.026 local terms energy: -108.516191 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 14.498 (S_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: 51 Temperature: 0.900000 Total energy: -600.526653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578170 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.003 local terms energy: -167.445682 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -570.912516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199269 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -156.971 Base-Backbone interact. energy: 0.400 local terms energy: -161.452685 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -41.031 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -581.044965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.044965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.666868 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.000 local terms energy: -153.014087 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -558.583505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.583505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705775 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -152.223 Base-Backbone interact. energy: 0.853 local terms energy: -141.871360 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -530.741227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.741227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.502100 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -141.122 Base-Backbone interact. energy: -0.154 local terms energy: -142.249935 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -40.146 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: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -523.952589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.952589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516432 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.302 local terms energy: -129.645565 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -418.343729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.343729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.579182 (E_RNA) where: Base-Base interactions energy: -315.507 where: short stacking energy: -107.818 Base-Backbone interact. energy: 1.462 local terms energy: -110.534481 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -468.366838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.366838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.561773 (E_RNA) where: Base-Base interactions energy: -367.973 where: short stacking energy: -131.806 Base-Backbone interact. energy: 0.969 local terms energy: -104.558027 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 3.195 (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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -423.136935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.136935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.397406 (E_RNA) where: Base-Base interactions energy: -301.258 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.485 local terms energy: -132.654594 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 11.260 (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: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -370.055569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.055569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.086800 (E_RNA) where: Base-Base interactions energy: -274.052 where: short stacking energy: -102.934 Base-Backbone interact. energy: 0.227 local terms energy: -108.261885 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 12.031 (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: 52 Temperature: 0.900000 Total energy: -573.342837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.342837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686699 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -144.512 Base-Backbone interact. energy: -1.191 local terms energy: -163.710526 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -595.344042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.344042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.804860 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.208 local terms energy: -158.880403 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.844 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: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -586.250064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528949 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.019 local terms energy: -162.063483 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -554.459407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.459407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.985973 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.379 local terms energy: -142.448657 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -529.298986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.298986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548432 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -149.820 Base-Backbone interact. energy: 1.587 local terms energy: -142.420328 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -503.921056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.921056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.069724 (E_RNA) where: Base-Base interactions energy: -359.475 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.647 local terms energy: -146.948452 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 3.149 (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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -470.335012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.335012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.313319 (E_RNA) where: Base-Base interactions energy: -346.082 where: short stacking energy: -134.086 Base-Backbone interact. energy: 4.276 local terms energy: -133.507593 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -429.421856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.421856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.318387 (E_RNA) where: Base-Base interactions energy: -310.414 where: short stacking energy: -106.726 Base-Backbone interact. energy: 1.690 local terms energy: -126.593930 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -433.625250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.625250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.785318 (E_RNA) where: Base-Base interactions energy: -309.703 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.646 local terms energy: -133.436794 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -388.442495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.442495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.981202 (E_RNA) where: Base-Base interactions energy: -287.547 where: short stacking energy: -108.737 Base-Backbone interact. energy: -1.431 local terms energy: -108.003580 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 8.539 (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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -570.521439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.286829 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -159.848 Base-Backbone interact. energy: 3.196 local terms energy: -159.345594 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 1.765 (S_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: 53 Temperature: 0.950000 Total energy: -595.360802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.360802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.569340 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.164 local terms energy: -160.856760 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.199 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -589.182813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.182813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600016 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.004 local terms energy: -161.783474 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -562.929221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.929221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.581943 (E_RNA) where: Base-Base interactions energy: -417.382 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.594 local terms energy: -145.605452 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -40.502 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -524.116133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.116133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.035946 (E_RNA) where: Base-Base interactions energy: -387.102 where: short stacking energy: -142.796 Base-Backbone interact. energy: 2.309 local terms energy: -140.242784 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -36.810 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -506.591212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.182382 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.485 local terms energy: -135.857353 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -471.835453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.835453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.743472 (E_RNA) where: Base-Base interactions energy: -347.828 where: short stacking energy: -125.760 Base-Backbone interact. energy: 2.207 local terms energy: -128.121987 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -431.218804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.218804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.021426 (E_RNA) where: Base-Base interactions energy: -311.461 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.103 local terms energy: -127.457713 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -400.340473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.340473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.333026 (E_RNA) where: Base-Base interactions energy: -293.330 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.193 local terms energy: -112.810231 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -407.835223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.835223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.008197 (E_RNA) where: Base-Base interactions energy: -307.528 where: short stacking energy: -105.932 Base-Backbone interact. energy: 0.803 local terms energy: -108.283916 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 7.173 (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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -604.976340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.976340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094551 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.001 local terms energy: -164.210924 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -52.573 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: 54 Temperature: 0.950000 Total energy: -565.071421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873842 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -150.122 Base-Backbone interact. energy: 0.910 local terms energy: -157.855130 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -552.401030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.401030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919461 (E_RNA) where: Base-Base interactions energy: -410.268 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.323 local terms energy: -142.328818 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -41.709 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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -584.520321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.520321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704151 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.201 local terms energy: -157.196708 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -527.869702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.869702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.367918 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.068 local terms energy: -148.761953 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -36.698 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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -512.890152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.890152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.193699 (E_RNA) where: Base-Base interactions energy: -371.542 where: short stacking energy: -138.733 Base-Backbone interact. energy: -0.719 local terms energy: -140.932428 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -456.108883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.108883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.280136 (E_RNA) where: Base-Base interactions energy: -333.968 where: short stacking energy: -111.912 Base-Backbone interact. energy: 0.016 local terms energy: -126.327597 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -432.274705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.274705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.772443 (E_RNA) where: Base-Base interactions energy: -329.565 where: short stacking energy: -109.413 Base-Backbone interact. energy: -0.421 local terms energy: -113.786749 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 11.498 (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: 54 Temperature: 1.300000 Total energy: -400.892097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.892097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.414968 (E_RNA) where: Base-Base interactions energy: -299.245 where: short stacking energy: -108.578 Base-Backbone interact. energy: 0.029 local terms energy: -108.627108 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -397.832475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.832475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.811429 (E_RNA) where: Base-Base interactions energy: -304.507 where: short stacking energy: -95.861 Base-Backbone interact. energy: -0.120 local terms energy: -99.184854 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 5.979 (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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -602.328132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.328132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.539443 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.002 local terms energy: -167.899597 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -52.617 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -568.115137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.115137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.416111 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.404 local terms energy: -140.484814 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -553.974472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.302768 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.483 local terms energy: -143.018192 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -539.762194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.762194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.620474 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.195 local terms energy: -142.963125 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -36.403 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -576.004059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.004059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.424696 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.004 local terms energy: -156.253623 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -515.707650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.707650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.128790 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -135.998 Base-Backbone interact. energy: -0.177 local terms energy: -138.357060 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 4.421 (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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -454.335783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.335783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.052478 (E_RNA) where: Base-Base interactions energy: -345.582 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.255 local terms energy: -113.215465 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 4.717 (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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -412.548195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.548195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.762294 (E_RNA) where: Base-Base interactions energy: -301.558 where: short stacking energy: -105.228 Base-Backbone interact. energy: 0.399 local terms energy: -115.603955 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -405.055923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.055923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.867353 (E_RNA) where: Base-Base interactions energy: -312.112 where: short stacking energy: -105.203 Base-Backbone interact. energy: -0.958 local terms energy: -100.797767 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: 3.279 tors. eta vs tors. theta energy: -33.397 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -390.126136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.126136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.227348 (E_RNA) where: Base-Base interactions energy: -280.682 where: short stacking energy: -103.894 Base-Backbone interact. energy: 3.149 local terms energy: -121.693724 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 9.101 (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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -604.996176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.996176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255900 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.000 local terms energy: -169.835547 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -573.696940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.127623 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.423 local terms energy: -152.068777 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -558.967589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.376236 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.957 local terms energy: -146.852435 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -529.543591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.543591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908616 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -138.518 Base-Backbone interact. energy: 0.019 local terms energy: -144.885691 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -577.850383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.850383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665940 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.364 local terms energy: -156.267627 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.997 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: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -520.226061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.513387 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -143.905 Base-Backbone interact. energy: 4.584 local terms energy: -140.735737 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -448.122686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.122686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.322900 (E_RNA) where: Base-Base interactions energy: -330.302 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.461 local terms energy: -122.559767 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -443.576834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.576834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.507491 (E_RNA) where: Base-Base interactions energy: -337.110 where: short stacking energy: -114.771 Base-Backbone interact. energy: 1.150 local terms energy: -111.548045 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -403.072823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.072823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.549412 (E_RNA) where: Base-Base interactions energy: -297.418 where: short stacking energy: -97.303 Base-Backbone interact. energy: -0.998 local terms energy: -111.133516 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 6.477 (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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -395.257817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.257817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.816332 (E_RNA) where: Base-Base interactions energy: -301.609 where: short stacking energy: -101.236 Base-Backbone interact. energy: 1.613 local terms energy: -102.820285 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 7.559 (S_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: 57 Temperature: 0.900000 Total energy: -604.726493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.726493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.180286 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.003 local terms energy: -164.777952 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -52.071 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: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -559.695898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.134319 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -145.609 Base-Backbone interact. energy: 0.978 local terms energy: -154.485385 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -558.183909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.183909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347084 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.972 local terms energy: -132.951829 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -584.345677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.345677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.663738 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.000 local terms energy: -158.601222 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -524.799511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.799511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.878938 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -144.350 Base-Backbone interact. energy: 3.557 local terms energy: -142.948773 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -36.512 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -468.750240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.750240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.292456 (E_RNA) where: Base-Base interactions energy: -335.103 where: short stacking energy: -117.290 Base-Backbone interact. energy: 1.267 local terms energy: -137.456457 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -522.830832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.830832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629061 (E_RNA) where: Base-Base interactions energy: -389.552 where: short stacking energy: -143.286 Base-Backbone interact. energy: 1.022 local terms energy: -135.099090 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -392.167844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.167844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.890334 (E_RNA) where: Base-Base interactions energy: -279.624 where: short stacking energy: -101.016 Base-Backbone interact. energy: -0.824 local terms energy: -122.442163 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -419.927129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.927129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.685905 (E_RNA) where: Base-Base interactions energy: -316.002 where: short stacking energy: -120.388 Base-Backbone interact. energy: 0.648 local terms energy: -109.331750 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 4.759 (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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -392.991061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.991061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.861815 (E_RNA) where: Base-Base interactions energy: -296.165 where: short stacking energy: -99.468 Base-Backbone interact. energy: -0.471 local terms energy: -105.225657 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -603.785166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.785166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.955092 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.002 local terms energy: -165.083177 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.748 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -559.360656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450708 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -153.238 Base-Backbone interact. energy: 0.836 local terms energy: -144.450280 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -590.697411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.697411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.229140 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.004 local terms energy: -164.308070 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -557.118096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.118096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507368 (E_RNA) where: Base-Base interactions energy: -404.683 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.333 local terms energy: -152.492109 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -516.209391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.209391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.019481 (E_RNA) where: Base-Base interactions energy: -384.503 where: short stacking energy: -138.916 Base-Backbone interact. energy: -0.026 local terms energy: -132.490041 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -456.798893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.798893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.143508 (E_RNA) where: Base-Base interactions energy: -342.280 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.498 local terms energy: -120.461236 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -513.874546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.874546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.452561 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -142.158 Base-Backbone interact. energy: 0.221 local terms energy: -133.626326 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -414.249101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.249101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.217544 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -113.993 Base-Backbone interact. energy: 3.381 local terms energy: -111.893466 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -419.625624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.625624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.460533 (E_RNA) where: Base-Base interactions energy: -303.173 where: short stacking energy: -110.614 Base-Backbone interact. energy: -0.928 local terms energy: -122.359723 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 6.835 (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: 58 Temperature: 1.350000 Total energy: -384.001704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.001704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.245185 (E_RNA) where: Base-Base interactions energy: -280.168 where: short stacking energy: -95.515 Base-Backbone interact. energy: -0.458 local terms energy: -120.619323 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 17.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -603.731512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.731512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.871385 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.003 local terms energy: -161.720022 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -592.052377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612682 (E_RNA) where: Base-Base interactions energy: -428.091 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.005 local terms energy: -164.516185 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.382 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: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -557.778527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.778527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.000781 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.799 local terms energy: -152.720678 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -551.726838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.726838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.149853 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.382 local terms energy: -130.734642 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -515.925148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.925148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.253416 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -144.625 Base-Backbone interact. energy: -0.046 local terms energy: -135.636763 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -533.554049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.554049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.327025 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -143.773 Base-Backbone interact. energy: 4.203 local terms energy: -144.552511 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -40.533 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: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -439.608698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.608698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.870196 (E_RNA) where: Base-Base interactions energy: -308.190 where: short stacking energy: -114.989 Base-Backbone interact. energy: -1.801 local terms energy: -134.879739 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -417.425856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.425856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.782808 (E_RNA) where: Base-Base interactions energy: -306.962 where: short stacking energy: -114.568 Base-Backbone interact. energy: 1.372 local terms energy: -119.192615 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 7.357 (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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -381.959334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.959334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.801216 (E_RNA) where: Base-Base interactions energy: -276.802 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.786 local terms energy: -116.212752 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 11.842 (S_DIST_RNA) chem. 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: -390.882361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.882361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.414837 (E_RNA) where: Base-Base interactions energy: -298.254 where: short stacking energy: -112.443 Base-Backbone interact. energy: -1.014 local terms energy: -106.146724 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 14.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -596.752946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832740 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.077 local terms energy: -157.530333 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -51.222 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -593.848601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.848601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.034612 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.002 local terms energy: -160.485888 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -546.673879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.236104 (E_RNA) where: Base-Base interactions energy: -405.783 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.481 local terms energy: -140.971119 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -540.057724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.057724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521964 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -146.385 Base-Backbone interact. energy: 4.358 local terms energy: -138.836743 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -38.368 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: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -544.791739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.791739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.490339 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -143.457 Base-Backbone interact. energy: 0.061 local terms energy: -148.711016 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.793 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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -501.719642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.719642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.186975 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -131.847 Base-Backbone interact. energy: 2.366 local terms energy: -131.536883 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -413.529199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.529199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.574791 (E_RNA) where: Base-Base interactions energy: -300.073 where: short stacking energy: -109.475 Base-Backbone interact. energy: -0.758 local terms energy: -121.744248 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -438.189742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.189742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.771516 (E_RNA) where: Base-Base interactions energy: -328.829 where: short stacking energy: -114.200 Base-Backbone interact. energy: -1.228 local terms energy: -117.714484 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -392.996094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.996094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.760811 (E_RNA) where: Base-Base interactions energy: -292.048 where: short stacking energy: -108.116 Base-Backbone interact. energy: -0.494 local terms energy: -109.219141 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -393.466402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.466402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.729737 (E_RNA) where: Base-Base interactions energy: -292.987 where: short stacking energy: -107.966 Base-Backbone interact. energy: 3.484 local terms energy: -116.226894 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 12.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -600.347075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.347075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540970 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.025 local terms energy: -166.597315 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -581.475648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776420 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.041 local terms energy: -157.585239 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.417 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -553.195116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.195116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.484223 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.359 local terms energy: -138.409886 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -549.940544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.170342 (E_RNA) where: Base-Base interactions energy: -407.402 where: short stacking energy: -149.476 Base-Backbone interact. energy: 0.859 local terms energy: -143.627344 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -40.576 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -533.014376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.014376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.214443 (E_RNA) where: Base-Base interactions energy: -390.193 where: short stacking energy: -141.945 Base-Backbone interact. energy: 1.047 local terms energy: -145.068479 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -39.910 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: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -509.171596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.171596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.038925 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -134.178 Base-Backbone interact. energy: 0.152 local terms energy: -135.405705 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.867 (S_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: 61 Temperature: 1.200000 Total energy: -428.638167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.638167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.785422 (E_RNA) where: Base-Base interactions energy: -311.768 where: short stacking energy: -116.456 Base-Backbone interact. energy: 5.856 local terms energy: -133.873687 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 11.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -443.834910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.834910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.998383 (E_RNA) where: Base-Base interactions energy: -324.767 where: short stacking energy: -115.965 Base-Backbone interact. energy: 1.756 local terms energy: -125.987208 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -383.951756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.951756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.834673 (E_RNA) where: Base-Base interactions energy: -294.802 where: short stacking energy: -95.580 Base-Backbone interact. energy: -0.126 local terms energy: -98.906379 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -401.093088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.093088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.861122 (E_RNA) where: Base-Base interactions energy: -289.052 where: short stacking energy: -103.063 Base-Backbone interact. energy: 0.076 local terms energy: -121.906796 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -608.336007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.336007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.552002 (E_RNA) where: Base-Base interactions energy: -446.268 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.001 local terms energy: -162.282700 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.476 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: 62 Temperature: 0.950000 Total energy: -592.621543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.621543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959697 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.003 local terms energy: -163.501277 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -561.272664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.272664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413973 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.463 local terms energy: -147.909583 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -545.965779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.965779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.329720 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -142.984 Base-Backbone interact. energy: 3.510 local terms energy: -146.489436 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -538.073732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.073732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588483 (E_RNA) where: Base-Base interactions energy: -396.691 where: short stacking energy: -147.483 Base-Backbone interact. energy: 0.868 local terms energy: -142.765341 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -493.028426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.028426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.199799 (E_RNA) where: Base-Base interactions energy: -363.222 where: short stacking energy: -131.562 Base-Backbone interact. energy: 0.594 local terms energy: -132.571867 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -425.127234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.127234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.913179 (E_RNA) where: Base-Base interactions energy: -300.890 where: short stacking energy: -114.287 Base-Backbone interact. energy: 1.455 local terms energy: -132.478516 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 6.786 (S_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: 62 Temperature: 1.250000 Total energy: -435.385291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.385291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.581197 (E_RNA) where: Base-Base interactions energy: -323.404 where: short stacking energy: -111.227 Base-Backbone interact. energy: 1.142 local terms energy: -120.318606 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -415.228573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.228573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.491236 (E_RNA) where: Base-Base interactions energy: -310.105 where: short stacking energy: -104.391 Base-Backbone interact. energy: 2.685 local terms energy: -113.071474 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -402.318448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.318448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.116316 (E_RNA) where: Base-Base interactions energy: -309.354 where: short stacking energy: -96.220 Base-Backbone interact. energy: -0.190 local terms energy: -97.572317 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 4.798 (S_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: 63 Temperature: 0.900000 Total energy: -599.414331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.375512 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.001 local terms energy: -164.090621 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -52.781 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -571.177720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.177720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397839 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.396 local terms energy: -154.393590 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -43.603 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: 63 Temperature: 1.000000 Total energy: -587.073519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341063 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.021 local terms energy: -157.904841 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -546.408318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.408318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.034942 (E_RNA) where: Base-Base interactions energy: -401.008 where: short stacking energy: -143.050 Base-Backbone interact. energy: -1.718 local terms energy: -144.308432 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -41.461 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: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -527.106486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920470 (E_RNA) where: Base-Base interactions energy: -387.431 where: short stacking energy: -141.520 Base-Backbone interact. energy: -1.730 local terms energy: -139.759712 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -505.052948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.052948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.429277 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -134.264 Base-Backbone interact. energy: 7.265 local terms energy: -127.946694 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -436.119309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.119309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.673028 (E_RNA) where: Base-Base interactions energy: -324.234 where: short stacking energy: -116.325 Base-Backbone interact. energy: 5.063 local terms energy: -125.502029 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 8.554 (S_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: 63 Temperature: 1.250000 Total energy: -411.136810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.136810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.243087 (E_RNA) where: Base-Base interactions energy: -306.864 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.620 local terms energy: -110.759434 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -426.359473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.359473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.607588 (E_RNA) where: Base-Base interactions energy: -336.346 where: short stacking energy: -120.036 Base-Backbone interact. energy: 11.370 local terms energy: -106.631427 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -356.759797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.759797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.920622 (E_RNA) where: Base-Base interactions energy: -270.473 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.683 local terms energy: -98.764479 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 13.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -601.235382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.235382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.652767 (E_RNA) where: Base-Base interactions energy: -441.771 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.002 local terms energy: -159.879957 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -563.215288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.215288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.303165 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.515 local terms energy: -147.997644 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -584.722619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.722619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.259216 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.377 local terms energy: -156.558798 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -548.715567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.715567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722525 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.693 local terms energy: -139.848822 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -486.834203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.834203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.008616 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -123.860 Base-Backbone interact. energy: -0.477 local terms energy: -130.483078 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -32.921 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -518.630371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.630371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.630887 (E_RNA) where: Base-Base interactions energy: -388.858 where: short stacking energy: -142.582 Base-Backbone interact. energy: -1.221 local terms energy: -129.551178 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -38.671 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -397.720574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.720574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.755912 (E_RNA) where: Base-Base interactions energy: -296.567 where: short stacking energy: -104.511 Base-Backbone interact. energy: 0.009 local terms energy: -111.197765 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 10.035 (S_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: 64 Temperature: 1.250000 Total energy: -432.884469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.884469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.800236 (E_RNA) where: Base-Base interactions energy: -315.914 where: short stacking energy: -117.569 Base-Backbone interact. energy: -1.099 local terms energy: -123.786908 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 7.916 (S_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: 64 Temperature: 1.300000 Total energy: -421.827587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.827587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.669105 (E_RNA) where: Base-Base interactions energy: -318.081 where: short stacking energy: -109.559 Base-Backbone interact. energy: -1.063 local terms energy: -104.525258 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -342.667776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.667776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.615664 (E_RNA) where: Base-Base interactions energy: -257.275 where: short stacking energy: -98.072 Base-Backbone interact. energy: 0.769 local terms energy: -98.109921 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 11.948 (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: 65 Temperature: 0.900000 Total energy: -609.917375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.917375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.092770 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.001 local terms energy: -172.096917 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.702 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -588.230066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.595946 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.005 local terms energy: -157.185369 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.366 (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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -547.493735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.045124 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.240 local terms energy: -142.502679 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -40.510 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -553.608445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.125703 (E_RNA) where: Base-Base interactions energy: -410.183 where: short stacking energy: -146.562 Base-Backbone interact. energy: 0.547 local terms energy: -144.490094 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -510.548010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.548010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.048636 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -139.523 Base-Backbone interact. energy: -0.904 local terms energy: -136.775490 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -517.101475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.101475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.136267 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.170 local terms energy: -131.038600 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -414.989039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.989039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.919579 (E_RNA) where: Base-Base interactions energy: -297.183 where: short stacking energy: -104.974 Base-Backbone interact. energy: 7.166 local terms energy: -131.997274 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -442.451055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.451055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.300454 (E_RNA) where: Base-Base interactions energy: -333.934 where: short stacking energy: -124.359 Base-Backbone interact. energy: 3.211 local terms energy: -116.577605 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -398.104268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.104268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.958362 (E_RNA) where: Base-Base interactions energy: -292.168 where: short stacking energy: -108.480 Base-Backbone interact. energy: 3.240 local terms energy: -120.283829 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 10.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -350.540120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.540120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.667902 (E_RNA) where: Base-Base interactions energy: -269.464 where: short stacking energy: -88.892 Base-Backbone interact. energy: -0.404 local terms energy: -91.799487 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 11.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -598.050063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414619 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.001 local terms energy: -168.837896 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -597.875033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.875033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310779 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.041 local terms energy: -166.188540 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -559.177768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.526929 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.690 local terms energy: -148.321720 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -553.261496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.939939 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.466 local terms energy: -146.166737 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -42.785 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -527.396930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.396930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.467037 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -134.881 Base-Backbone interact. energy: 1.549 local terms energy: -149.748076 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -41.327 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: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -512.377592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.377592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.368996 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -144.496 Base-Backbone interact. energy: -0.312 local terms energy: -138.055641 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 6.991 (S_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: 66 Temperature: 1.200000 Total energy: -459.358174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.358174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.730425 (E_RNA) where: Base-Base interactions energy: -338.054 where: short stacking energy: -119.622 Base-Backbone interact. energy: 0.480 local terms energy: -128.156322 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -414.624887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.624887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.671644 (E_RNA) where: Base-Base interactions energy: -309.580 where: short stacking energy: -108.078 Base-Backbone interact. energy: -0.883 local terms energy: -112.207815 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -381.151339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.151339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.137747 (E_RNA) where: Base-Base interactions energy: -282.037 where: short stacking energy: -93.467 Base-Backbone interact. energy: -0.682 local terms energy: -107.418497 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -418.664223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.664223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.721184 (E_RNA) where: Base-Base interactions energy: -313.078 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.581 local terms energy: -120.981791 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 13.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -601.480599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.480599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.569155 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.000 local terms energy: -159.785554 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -593.960744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.488007 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.003 local terms energy: -168.794782 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.280 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: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -536.406412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.406412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071998 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.660 local terms energy: -146.212951 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 4.666 (S_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: -555.813295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.813295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.399189 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.329 local terms energy: -145.609729 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -532.072932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.072932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389733 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -143.737 Base-Backbone interact. energy: 4.502 local terms energy: -140.380212 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -461.564441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.564441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.612383 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -124.586 Base-Backbone interact. energy: 3.465 local terms energy: -128.288441 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -520.002848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.002848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.802627 (E_RNA) where: Base-Base interactions energy: -385.948 where: short stacking energy: -145.893 Base-Backbone interact. energy: 0.361 local terms energy: -137.216566 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -423.995154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.995154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.714353 (E_RNA) where: Base-Base interactions energy: -308.494 where: short stacking energy: -114.963 Base-Backbone interact. energy: -0.075 local terms energy: -124.145326 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -396.077666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.077666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.218548 (E_RNA) where: Base-Base interactions energy: -295.746 where: short stacking energy: -107.760 Base-Backbone interact. energy: 2.856 local terms energy: -112.327635 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -409.738917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.738917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.843495 (E_RNA) where: Base-Base interactions energy: -307.260 where: short stacking energy: -104.584 Base-Backbone interact. energy: -0.410 local terms energy: -108.732544 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -599.333437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.501208 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.618562 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -592.428601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.118367 (E_RNA) where: Base-Base interactions energy: -427.521 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.199 local terms energy: -165.397968 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.604 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: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -555.502735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.482803 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.349 local terms energy: -150.903651 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -43.740 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -538.171247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.171247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.132846 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.407 local terms energy: -140.585746 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 4.962 (S_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: 68 Temperature: 1.100000 Total energy: -524.838410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.838410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.548781 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -140.913 Base-Backbone interact. energy: 0.114 local terms energy: -147.370303 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -41.844 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -465.048785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.048785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.505001 (E_RNA) where: Base-Base interactions energy: -343.384 where: short stacking energy: -112.796 Base-Backbone interact. energy: 0.304 local terms energy: -125.425268 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -525.883948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.883948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192758 (E_RNA) where: Base-Base interactions energy: -385.528 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.583 local terms energy: -140.082166 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -410.797700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.797700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.494572 (E_RNA) where: Base-Base interactions energy: -312.700 where: short stacking energy: -100.166 Base-Backbone interact. energy: -1.523 local terms energy: -109.271814 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 12.697 (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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -396.801874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.801874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.381231 (E_RNA) where: Base-Base interactions energy: -293.120 where: short stacking energy: -101.397 Base-Backbone interact. energy: 0.597 local terms energy: -113.858152 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -381.572629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.572629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.298945 (E_RNA) where: Base-Base interactions energy: -288.925 where: short stacking energy: -98.089 Base-Backbone interact. energy: 0.797 local terms energy: -102.171323 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -607.721470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.721470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.015474 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.041 local terms energy: -171.289840 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -597.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719899 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.291 local terms energy: -163.066910 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.862 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -567.664108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390420 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.325 local terms energy: -150.693233 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -43.834 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -549.560270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.560270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917685 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -148.566 Base-Backbone interact. energy: 1.859 local terms energy: -139.201796 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -36.553 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: 69 Temperature: 1.100000 Total energy: -519.667952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547218 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -140.834 Base-Backbone interact. energy: 1.624 local terms energy: -132.577593 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.879 (S_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: -522.933262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.933262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.388419 (E_RNA) where: Base-Base interactions energy: -392.734 where: short stacking energy: -145.444 Base-Backbone interact. energy: 1.069 local terms energy: -131.723173 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -438.257297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.257297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.619431 (E_RNA) where: Base-Base interactions energy: -338.745 where: short stacking energy: -120.657 Base-Backbone interact. energy: 1.369 local terms energy: -103.243585 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -421.475895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.475895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.640451 (E_RNA) where: Base-Base interactions energy: -303.369 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.038 local terms energy: -123.233112 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -421.303112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.303112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.537725 (E_RNA) where: Base-Base interactions energy: -314.661 where: short stacking energy: -112.487 Base-Backbone interact. energy: 0.244 local terms energy: -118.120727 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 11.235 (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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -369.471378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.471378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.825576 (E_RNA) where: Base-Base interactions energy: -278.805 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.540 local terms energy: -98.479665 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -595.770930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.770930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.928011 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.006 local terms energy: -161.196330 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -596.593414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.620242 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.532 local terms energy: -162.086408 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -570.719612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953933 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.253 local terms energy: -153.415385 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -546.098611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.098611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.048256 (E_RNA) where: Base-Base interactions energy: -400.156 where: short stacking energy: -144.929 Base-Backbone interact. energy: -1.421 local terms energy: -145.471889 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -540.516124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.516124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.248874 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -149.624 Base-Backbone interact. energy: 0.867 local terms energy: -140.631030 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -511.628821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.628821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.171025 (E_RNA) where: Base-Base interactions energy: -374.471 where: short stacking energy: -140.120 Base-Backbone interact. energy: 2.582 local terms energy: -141.281707 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -439.788238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.788238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.876001 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -122.650 Base-Backbone interact. energy: 3.105 local terms energy: -132.304432 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -426.495387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.495387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.870991 (E_RNA) where: Base-Base interactions energy: -332.870 where: short stacking energy: -113.635 Base-Backbone interact. energy: 4.523 local terms energy: -103.164509 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -387.865888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.865888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.981648 (E_RNA) where: Base-Base interactions energy: -290.982 where: short stacking energy: -98.327 Base-Backbone interact. energy: 1.778 local terms energy: -107.777436 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -376.681252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.681252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182557 (E_RNA) where: Base-Base interactions energy: -298.382 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.217 local terms energy: -91.583361 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 13.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -601.859837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.967089 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.123 local terms energy: -167.355813 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -598.724959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.093837 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.001 local terms energy: -160.109052 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -48.567 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -568.149878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.149878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.566379 (E_RNA) where: Base-Base interactions energy: -420.660 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.246 local terms energy: -147.660321 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -45.513 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -560.699361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.308961 (E_RNA) where: Base-Base interactions energy: -403.604 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.855 local terms energy: -156.849986 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -38.625 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -527.046250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.046250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.413850 (E_RNA) where: Base-Base interactions energy: -392.050 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.084 local terms energy: -137.279577 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -516.516254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.516254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.741379 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.161 local terms energy: -126.633089 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -39.295 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -416.547994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.547994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.916095 (E_RNA) where: Base-Base interactions energy: -307.849 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.233 local terms energy: -118.687833 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -418.810130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.810130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.763583 (E_RNA) where: Base-Base interactions energy: -317.778 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.112 local terms energy: -104.873226 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 3.953 (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: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -389.961627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.961627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.034615 (E_RNA) where: Base-Base interactions energy: -290.732 where: short stacking energy: -100.862 Base-Backbone interact. energy: 1.995 local terms energy: -108.297497 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -383.614356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.614356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.968412 (E_RNA) where: Base-Base interactions energy: -286.993 where: short stacking energy: -112.313 Base-Backbone interact. energy: 0.500 local terms energy: -108.475176 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 11.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -598.362225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.362225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566924 (E_RNA) where: Base-Base interactions energy: -436.206 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.001 local terms energy: -163.002576 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -602.110682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.110682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.388658 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.002 local terms energy: -162.828789 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -50.526 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: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -552.610061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.610061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.589214 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -145.988 Base-Backbone interact. energy: 1.328 local terms energy: -154.397699 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -559.464146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.759240 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.183 local terms energy: -154.247202 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -530.799574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.799574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.233987 (E_RNA) where: Base-Base interactions energy: -394.001 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.820 local terms energy: -139.412768 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -519.557710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.557710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.330696 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.202 local terms energy: -138.824196 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -423.406136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.406136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.118728 (E_RNA) where: Base-Base interactions energy: -313.461 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.096 local terms energy: -115.561855 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 5.713 (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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -401.376645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.583177 (E_RNA) where: Base-Base interactions energy: -297.121 where: short stacking energy: -95.305 Base-Backbone interact. energy: -0.727 local terms energy: -108.735580 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 5.207 (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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -383.808065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.808065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.703334 (E_RNA) where: Base-Base interactions energy: -288.231 where: short stacking energy: -104.639 Base-Backbone interact. energy: 4.105 local terms energy: -114.577235 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 14.895 (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: 72 Temperature: 1.350000 Total energy: -347.784302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.784302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.957883 (E_RNA) where: Base-Base interactions energy: -261.315 where: short stacking energy: -87.208 Base-Backbone interact. energy: -0.875 local terms energy: -97.767432 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 12.174 (S_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: 73 Temperature: 0.900000 Total energy: -596.523707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.672130 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.126 local terms energy: -160.059250 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.433 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -594.651147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348871 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.246 local terms energy: -163.878756 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.689 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -555.651449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.651449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.917554 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -144.300 Base-Backbone interact. energy: 1.046 local terms energy: -147.954543 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -568.690430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.690430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.281066 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.025 local terms energy: -151.049535 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -534.519035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.519035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.935413 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -133.534 Base-Backbone interact. energy: -0.319 local terms energy: -150.556349 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -514.044410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.044410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186180 (E_RNA) where: Base-Base interactions energy: -374.199 where: short stacking energy: -133.434 Base-Backbone interact. energy: 1.607 local terms energy: -142.593841 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -428.251485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.251485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.957042 (E_RNA) where: Base-Base interactions energy: -318.908 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.439 local terms energy: -116.609830 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 7.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -404.192135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.192135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.349925 (E_RNA) where: Base-Base interactions energy: -300.908 where: short stacking energy: -106.876 Base-Backbone interact. energy: 2.577 local terms energy: -116.454039 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -388.971708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.971708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.767973 (E_RNA) where: Base-Base interactions energy: -292.597 where: short stacking energy: -106.589 Base-Backbone interact. energy: 0.234 local terms energy: -106.927221 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -390.348609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.348609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.014968 (E_RNA) where: Base-Base interactions energy: -299.133 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.292 local terms energy: -104.589193 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 13.666 (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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -600.649649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.649649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887834 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.001 local terms energy: -159.581022 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -594.889611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.889611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252973 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.007 local terms energy: -164.725485 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -574.533856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.533856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797248 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.177 local terms energy: -152.848275 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -538.903787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.903787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.448915 (E_RNA) where: Base-Base interactions energy: -390.493 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.759 local terms energy: -149.196975 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -508.066931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.066931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.624925 (E_RNA) where: Base-Base interactions energy: -375.577 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.484 local terms energy: -132.563360 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -37.581 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -520.791359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.791359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.049617 (E_RNA) where: Base-Base interactions energy: -387.804 where: short stacking energy: -142.417 Base-Backbone interact. energy: -0.489 local terms energy: -138.756895 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -443.021414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.021414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.463742 (E_RNA) where: Base-Base interactions energy: -327.748 where: short stacking energy: -123.405 Base-Backbone interact. energy: -1.654 local terms energy: -122.062300 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 8.442 (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: 74 Temperature: 1.250000 Total energy: -397.508982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.508982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.437057 (E_RNA) where: Base-Base interactions energy: -298.015 where: short stacking energy: -102.865 Base-Backbone interact. energy: -1.957 local terms energy: -108.464516 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 10.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -389.191226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.191226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.307418 (E_RNA) where: Base-Base interactions energy: -287.364 where: short stacking energy: -100.076 Base-Backbone interact. energy: -0.400 local terms energy: -110.543503 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 9.116 (S_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: 74 Temperature: 1.350000 Total energy: -373.046127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.046127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.876765 (E_RNA) where: Base-Base interactions energy: -264.626 where: short stacking energy: -104.703 Base-Backbone interact. energy: 0.594 local terms energy: -120.497503 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -603.929098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.929098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033595 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.122 local terms energy: -166.750881 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -595.426321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.426321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696355 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.001 local terms energy: -157.764602 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -572.680618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.680618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099529 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.103 local terms energy: -151.420924 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -533.402130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.402130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.934729 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.394 local terms energy: -134.601181 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -39.387 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -516.859752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809591 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -139.494 Base-Backbone interact. energy: 0.039 local terms energy: -132.990988 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 1.950 (S_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: -524.564225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.347845 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -144.117 Base-Backbone interact. energy: -1.934 local terms energy: -134.290995 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 1.784 (S_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: 75 Temperature: 1.200000 Total energy: -416.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.052406 (E_RNA) where: Base-Base interactions energy: -311.723 where: short stacking energy: -107.945 Base-Backbone interact. energy: 2.627 local terms energy: -111.956603 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -409.224825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.224825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.742446 (E_RNA) where: Base-Base interactions energy: -311.101 where: short stacking energy: -115.840 Base-Backbone interact. energy: -0.410 local terms energy: -108.231181 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -396.429688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.429688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.573937 (E_RNA) where: Base-Base interactions energy: -308.812 where: short stacking energy: -107.092 Base-Backbone interact. energy: -0.225 local terms energy: -96.536717 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 9.144 (S_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: 75 Temperature: 1.350000 Total energy: -364.574848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.574848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.781756 (E_RNA) where: Base-Base interactions energy: -257.219 where: short stacking energy: -92.887 Base-Backbone interact. energy: -0.438 local terms energy: -117.318633 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -602.447530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.447530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219884 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.255 local terms energy: -170.969806 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -582.713387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.713387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247447 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.000 local terms energy: -155.077252 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -554.913576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150200 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.153 local terms energy: -154.928359 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -44.732 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -565.104490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.606424 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.150 local terms energy: -153.972850 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -515.535677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.535677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.813310 (E_RNA) where: Base-Base interactions energy: -383.648 where: short stacking energy: -137.589 Base-Backbone interact. energy: 0.418 local terms energy: -135.583192 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -521.761817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.761817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.291620 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -137.081 Base-Backbone interact. energy: 0.209 local terms energy: -138.483355 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -434.663330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.663330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.261077 (E_RNA) where: Base-Base interactions energy: -328.205 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.427 local terms energy: -115.629227 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -406.826860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.826860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.494473 (E_RNA) where: Base-Base interactions energy: -305.989 where: short stacking energy: -102.422 Base-Backbone interact. energy: -0.279 local terms energy: -104.226938 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -419.085066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.085066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.548842 (E_RNA) where: Base-Base interactions energy: -315.451 where: short stacking energy: -119.636 Base-Backbone interact. energy: -0.921 local terms energy: -109.177170 where: bonds (distance) C4'-P energy: -5.372 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -367.838815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.838815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.023671 (E_RNA) where: Base-Base interactions energy: -268.844 where: short stacking energy: -96.676 Base-Backbone interact. energy: 1.617 local terms energy: -114.713521 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.918 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -601.302168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720612 (E_RNA) where: Base-Base interactions energy: -440.476 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.159 local terms energy: -161.085404 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -51.455 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: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -592.120610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452940 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.123 local terms energy: -159.909205 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -552.153982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.153982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.651480 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.582 local terms energy: -138.691564 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -39.462 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -561.498752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.636560 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.108 local terms energy: -144.369151 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -525.535337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.535337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.672287 (E_RNA) where: Base-Base interactions energy: -385.502 where: short stacking energy: -144.804 Base-Backbone interact. energy: 2.256 local terms energy: -144.426391 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -523.102717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.102717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762819 (E_RNA) where: Base-Base interactions energy: -380.138 where: short stacking energy: -143.212 Base-Backbone interact. energy: -0.391 local terms energy: -145.234171 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -40.064 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -441.598684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.598684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.802959 (E_RNA) where: Base-Base interactions energy: -326.905 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.362 local terms energy: -119.536146 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -436.282333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.282333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.414086 (E_RNA) where: Base-Base interactions energy: -340.832 where: short stacking energy: -126.874 Base-Backbone interact. energy: 0.383 local terms energy: -99.496312 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -400.550615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.550615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.059011 (E_RNA) where: Base-Base interactions energy: -292.611 where: short stacking energy: -102.893 Base-Backbone interact. energy: 0.231 local terms energy: -118.678505 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 10.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -389.858058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.858058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.841661 (E_RNA) where: Base-Base interactions energy: -286.289 where: short stacking energy: -96.130 Base-Backbone interact. energy: 0.888 local terms energy: -112.667513 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -603.097211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.097211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.154312 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.123 local terms energy: -168.176802 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -52.252 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -597.941150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.277215 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.001 local terms energy: -162.705058 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.365 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -579.636084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.037133 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.049 local terms energy: -154.384042 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -546.751799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.228063 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -151.993 Base-Backbone interact. energy: 0.729 local terms energy: -143.021545 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -538.464437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.599355 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -146.991 Base-Backbone interact. energy: 1.874 local terms energy: -148.613200 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -515.730514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.730514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.234632 (E_RNA) where: Base-Base interactions energy: -378.160 where: short stacking energy: -134.366 Base-Backbone interact. energy: 0.855 local terms energy: -139.929438 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -434.898667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.898667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.775229 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -116.790 Base-Backbone interact. energy: 1.812 local terms energy: -121.221452 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -439.339172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.339172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.435280 (E_RNA) where: Base-Base interactions energy: -317.097 where: short stacking energy: -110.022 Base-Backbone interact. energy: -0.786 local terms energy: -123.747077 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -388.006499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.006499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.953999 (E_RNA) where: Base-Base interactions energy: -281.355 where: short stacking energy: -102.345 Base-Backbone interact. energy: 1.609 local terms energy: -116.257287 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -391.072567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.072567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.302130 (E_RNA) where: Base-Base interactions energy: -296.701 where: short stacking energy: -104.961 Base-Backbone interact. energy: 1.733 local terms energy: -103.334542 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 7.230 (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: 79 Temperature: 0.900000 Total energy: -612.102406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.102406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.288109 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.412 local terms energy: -169.306055 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -592.436423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.436423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347308 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.238 local terms energy: -159.602732 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -577.368121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.368121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.852467 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.005 local terms energy: -157.501256 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -534.072254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.072254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.524135 (E_RNA) where: Base-Base interactions energy: -387.474 where: short stacking energy: -138.507 Base-Backbone interact. energy: -1.248 local terms energy: -146.802835 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -537.576189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.576189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.659637 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.575 local terms energy: -138.605799 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -503.158896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.158896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.927424 (E_RNA) where: Base-Base interactions energy: -372.768 where: short stacking energy: -135.635 Base-Backbone interact. energy: 2.116 local terms energy: -133.274901 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -37.099 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -434.494509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.494509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.357162 (E_RNA) where: Base-Base interactions energy: -338.209 where: short stacking energy: -121.171 Base-Backbone interact. energy: 0.156 local terms energy: -103.304003 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -433.623467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.623467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.515223 (E_RNA) where: Base-Base interactions energy: -330.950 where: short stacking energy: -112.720 Base-Backbone interact. energy: 0.382 local terms energy: -111.175266 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -391.995316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.995316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.192285 (E_RNA) where: Base-Base interactions energy: -288.527 where: short stacking energy: -105.918 Base-Backbone interact. energy: 0.059 local terms energy: -115.366055 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 11.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -398.608251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.608251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.634086 (E_RNA) where: Base-Base interactions energy: -304.853 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.518 local terms energy: -102.263391 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -603.890427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.983395 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.157 local terms energy: -171.152300 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -598.457729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858743 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.001 local terms energy: -162.065348 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -51.925 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -575.132420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.132420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451732 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.020 local terms energy: -145.645026 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -529.646183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.646183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.823553 (E_RNA) where: Base-Base interactions energy: -397.201 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.425 local terms energy: -136.196929 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -518.539644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.539644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.273457 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -141.733 Base-Backbone interact. energy: 2.251 local terms energy: -133.146045 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -40.210 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -504.131959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.131959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.092107 (E_RNA) where: Base-Base interactions energy: -381.900 where: short stacking energy: -131.513 Base-Backbone interact. energy: -1.205 local terms energy: -123.986525 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -442.480077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.480077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.557198 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -121.210 Base-Backbone interact. energy: 0.413 local terms energy: -115.821902 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 7.077 (S_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: 80 Temperature: 1.250000 Total energy: -424.928540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.928540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.254518 (E_RNA) where: Base-Base interactions energy: -325.912 where: short stacking energy: -115.860 Base-Backbone interact. energy: 2.419 local terms energy: -109.761933 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -398.930535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.930535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.277914 (E_RNA) where: Base-Base interactions energy: -297.530 where: short stacking energy: -110.239 Base-Backbone interact. energy: 0.135 local terms energy: -110.882477 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -392.803505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.803505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.615357 (E_RNA) where: Base-Base interactions energy: -295.436 where: short stacking energy: -109.687 Base-Backbone interact. energy: -0.341 local terms energy: -111.889873 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 14.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -600.575236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.575236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.963223 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.123 local terms energy: -161.805122 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.388 (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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -597.690693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.690693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842767 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.124 local terms energy: -164.640768 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.874 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -586.961620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197210 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.024 local terms energy: -153.944750 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -533.228760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.228760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000939 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -137.665 Base-Backbone interact. energy: 0.417 local terms energy: -137.281737 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.781 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -530.137157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.137157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580763 (E_RNA) where: Base-Base interactions energy: -390.457 where: short stacking energy: -140.650 Base-Backbone interact. energy: -1.380 local terms energy: -138.743764 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -508.759727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.759727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.825352 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -139.456 Base-Backbone interact. energy: 1.283 local terms energy: -122.932129 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -39.136 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -447.478192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.478192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.692733 (E_RNA) where: Base-Base interactions energy: -330.225 where: short stacking energy: -112.490 Base-Backbone interact. energy: -0.469 local terms energy: -122.999400 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 6.215 (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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -438.419070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.419070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.058949 (E_RNA) where: Base-Base interactions energy: -322.032 where: short stacking energy: -112.747 Base-Backbone interact. energy: -1.783 local terms energy: -122.243657 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 7.640 (S_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: 81 Temperature: 1.300000 Total energy: -411.430890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.430890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.858084 (E_RNA) where: Base-Base interactions energy: -296.539 where: short stacking energy: -100.654 Base-Backbone interact. energy: -1.036 local terms energy: -123.282942 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -371.650004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.650004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.428755 (E_RNA) where: Base-Base interactions energy: -296.189 where: short stacking energy: -102.454 Base-Backbone interact. energy: 5.667 local terms energy: -94.906799 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 13.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -596.578599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.578599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820052 (E_RNA) where: Base-Base interactions energy: -434.410 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.005 local terms energy: -162.404350 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -596.977373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.102767 (E_RNA) where: Base-Base interactions energy: -446.913 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.607 local terms energy: -149.678197 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -546.540657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.540657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094160 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -144.731 Base-Backbone interact. energy: 1.082 local terms energy: -150.142423 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -575.293807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611627 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.001 local terms energy: -140.168316 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -513.036916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.036916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.549530 (E_RNA) where: Base-Base interactions energy: -373.348 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.159 local terms energy: -142.042517 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -522.373219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.373219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.972381 (E_RNA) where: Base-Base interactions energy: -388.273 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.020 local terms energy: -134.679529 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -439.551853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.551853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.147156 (E_RNA) where: Base-Base interactions energy: -337.832 where: short stacking energy: -115.365 Base-Backbone interact. energy: 3.076 local terms energy: -110.390644 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -437.786123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.786123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.804858 (E_RNA) where: Base-Base interactions energy: -327.251 where: short stacking energy: -108.040 Base-Backbone interact. energy: -0.720 local terms energy: -121.833964 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 12.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -396.168773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.168773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.927560 (E_RNA) where: Base-Base interactions energy: -294.918 where: short stacking energy: -104.031 Base-Backbone interact. energy: -0.494 local terms energy: -112.515142 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 11.759 (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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -390.816417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.816417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.181183 (E_RNA) where: Base-Base interactions energy: -295.036 where: short stacking energy: -103.495 Base-Backbone interact. energy: 2.925 local terms energy: -106.184932 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -602.418124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.418124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576444 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.001 local terms energy: -168.881420 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -586.696506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219909 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.362 local terms energy: -153.272502 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.638 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -540.987900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.987900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.663981 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.842 local terms energy: -142.068448 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -40.938 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: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -569.266013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099320 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.036 local terms energy: -154.730646 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -503.887854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.887854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.204806 (E_RNA) where: Base-Base interactions energy: -370.998 where: short stacking energy: -133.412 Base-Backbone interact. energy: 2.797 local terms energy: -139.003472 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -444.006751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.006751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.594546 (E_RNA) where: Base-Base interactions energy: -331.559 where: short stacking energy: -117.059 Base-Backbone interact. energy: 0.651 local terms energy: -116.686586 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -499.182540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.182540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.659176 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -133.574 Base-Backbone interact. energy: 0.592 local terms energy: -137.374210 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -412.791653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.791653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.139299 (E_RNA) where: Base-Base interactions energy: -301.859 where: short stacking energy: -100.922 Base-Backbone interact. energy: -0.530 local terms energy: -118.749751 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -422.408048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.408048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.910806 (E_RNA) where: Base-Base interactions energy: -311.748 where: short stacking energy: -109.092 Base-Backbone interact. energy: 0.593 local terms energy: -119.756513 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 8.503 (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: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -352.784446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.784446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.210415 (E_RNA) where: Base-Base interactions energy: -259.250 where: short stacking energy: -83.997 Base-Backbone interact. energy: 1.127 local terms energy: -102.087649 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -599.204968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.204968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259923 (E_RNA) where: Base-Base interactions energy: -444.168 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.001 local terms energy: -155.091146 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -597.996435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721516 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.167838 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -571.317179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.317179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.896601 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.016 local terms energy: -152.700006 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -48.313 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -536.896315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.896315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.425204 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -136.954 Base-Backbone interact. energy: -0.217 local terms energy: -146.101642 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -35.375 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -525.510389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.510389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.737268 (E_RNA) where: Base-Base interactions energy: -388.574 where: short stacking energy: -142.035 Base-Backbone interact. energy: 0.106 local terms energy: -139.269287 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -433.858806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.858806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.711077 (E_RNA) where: Base-Base interactions energy: -316.115 where: short stacking energy: -119.799 Base-Backbone interact. energy: 5.410 local terms energy: -128.006011 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 4.852 (S_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: 84 Temperature: 1.200000 Total energy: -523.733147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.733147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.327877 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.974 local terms energy: -133.869264 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -376.189875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.189875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.336499 (E_RNA) where: Base-Base interactions energy: -285.061 where: short stacking energy: -103.989 Base-Backbone interact. energy: 1.526 local terms energy: -104.801710 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 12.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -405.979375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.979375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.632719 (E_RNA) where: Base-Base interactions energy: -308.044 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.217 local terms energy: -104.371211 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -431.709772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.709772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.292592 (E_RNA) where: Base-Base interactions energy: -329.737 where: short stacking energy: -120.669 Base-Backbone interact. energy: -0.458 local terms energy: -105.098363 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -603.452993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.452993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.832626 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.001 local terms energy: -169.328568 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -593.444778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.930927 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.175 local terms energy: -166.729468 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -581.019354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193471 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -156.741 Base-Backbone interact. energy: 1.211 local terms energy: -160.060501 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -527.134547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.134547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.887406 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -138.241 Base-Backbone interact. energy: -0.306 local terms energy: -146.954012 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -38.141 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: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -523.875766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.875766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.060063 (E_RNA) where: Base-Base interactions energy: -386.233 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.095 local terms energy: -139.731971 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -523.140050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.140050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.988904 (E_RNA) where: Base-Base interactions energy: -404.538 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.598 local terms energy: -118.853358 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -434.575310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.575310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.251424 (E_RNA) where: Base-Base interactions energy: -326.304 where: short stacking energy: -109.898 Base-Backbone interact. energy: -1.116 local terms energy: -111.831291 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -448.274315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.274315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.390737 (E_RNA) where: Base-Base interactions energy: -334.381 where: short stacking energy: -123.305 Base-Backbone interact. energy: -0.996 local terms energy: -124.013339 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 11.116 (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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -356.285747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.285747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.680431 (E_RNA) where: Base-Base interactions energy: -276.844 where: short stacking energy: -99.961 Base-Backbone interact. energy: 2.895 local terms energy: -98.731302 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 16.395 (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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -438.580632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.580632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.319448 (E_RNA) where: Base-Base interactions energy: -329.660 where: short stacking energy: -122.645 Base-Backbone interact. energy: -0.352 local terms energy: -118.307720 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -599.885581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285678 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.002 local terms energy: -165.090527 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.419 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: 86 Temperature: 0.950000 Total energy: -599.050411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.050411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.300467 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.001 local terms energy: -169.288644 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -581.351570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.351570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860369 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.427 local terms energy: -154.954971 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -527.564084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.564084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.254126 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -145.996 Base-Backbone interact. energy: -1.260 local terms energy: -142.263646 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 2.690 (S_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: -532.076748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.076748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.784611 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -135.185 Base-Backbone interact. energy: -0.173 local terms energy: -153.650776 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -520.098304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.098304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872500 (E_RNA) where: Base-Base interactions energy: -383.548 where: short stacking energy: -144.799 Base-Backbone interact. energy: -1.989 local terms energy: -136.335946 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -38.093 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -467.445156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.445156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.549023 (E_RNA) where: Base-Base interactions energy: -345.775 where: short stacking energy: -123.802 Base-Backbone interact. energy: 2.423 local terms energy: -129.197091 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 5.104 (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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -411.920757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.920757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.205395 (E_RNA) where: Base-Base interactions energy: -304.651 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.317 local terms energy: -115.237675 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -441.911627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.911627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.420090 (E_RNA) where: Base-Base interactions energy: -324.226 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.152 local terms energy: -124.041590 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 6.508 (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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -319.975316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.975316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.868183 (E_RNA) where: Base-Base interactions energy: -226.544 where: short stacking energy: -77.514 Base-Backbone interact. energy: 0.128 local terms energy: -107.452271 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 13.893 (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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -606.360644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720929 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.001 local terms energy: -171.703588 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.955 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: 87 Temperature: 0.950000 Total energy: -602.515169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.515169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.848995 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.001 local terms energy: -171.592006 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -579.608688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.608688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.082886 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.154 local terms energy: -156.531956 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -51.415 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: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -544.664353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.664353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.351627 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.004 local terms energy: -140.550007 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -38.253 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -521.171798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.171798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.743528 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -136.472 Base-Backbone interact. energy: 0.147 local terms energy: -143.784875 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -530.598171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.598171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111743 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.768 local terms energy: -135.975188 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -466.885931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.885931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.740616 (E_RNA) where: Base-Base interactions energy: -344.510 where: short stacking energy: -126.802 Base-Backbone interact. energy: -0.091 local terms energy: -126.139706 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -33.545 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: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -414.788094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.788094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.877814 (E_RNA) where: Base-Base interactions energy: -305.636 where: short stacking energy: -101.780 Base-Backbone interact. energy: -0.420 local terms energy: -114.821885 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -449.014374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.014374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.498135 (E_RNA) where: Base-Base interactions energy: -336.591 where: short stacking energy: -119.913 Base-Backbone interact. energy: -0.498 local terms energy: -116.408447 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -320.856833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.856833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.932032 (E_RNA) where: Base-Base interactions energy: -232.562 where: short stacking energy: -89.216 Base-Backbone interact. energy: 5.075 local terms energy: -109.444403 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 16.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -599.768931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.062205 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.001 local terms energy: -157.955216 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.059 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -594.964835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.964835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.324502 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.125 local terms energy: -158.074420 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -577.546985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.546985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690254 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.012 local terms energy: -154.819303 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -548.244644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.244644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981680 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -150.060 Base-Backbone interact. energy: -1.218 local terms energy: -139.310494 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -38.637 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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -524.574942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.574942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.764046 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.301 local terms energy: -142.068520 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -504.685003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.685003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.743983 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.100 local terms energy: -140.027022 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -35.285 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: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -455.796573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.796573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.133482 (E_RNA) where: Base-Base interactions energy: -342.398 where: short stacking energy: -118.411 Base-Backbone interact. energy: -0.159 local terms energy: -124.576274 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -436.366316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.366316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.685571 (E_RNA) where: Base-Base interactions energy: -322.863 where: short stacking energy: -114.764 Base-Backbone interact. energy: 2.050 local terms energy: -119.872622 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -434.665773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.665773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.418735 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -113.316 Base-Backbone interact. energy: -0.657 local terms energy: -126.534214 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -313.861289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.861289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.531321 (E_RNA) where: Base-Base interactions energy: -218.318 where: short stacking energy: -89.561 Base-Backbone interact. energy: -1.806 local terms energy: -107.408098 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 13.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -602.743539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.743539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048520 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.021 local terms energy: -169.743411 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.739 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -592.354365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554386 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.005 local terms energy: -154.230680 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -52.427 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: 89 Temperature: 1.000000 Total energy: -577.730080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.830736 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.029 local terms energy: -151.897622 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -535.432824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.432824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.558100 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.584 local terms energy: -133.508519 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -40.149 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -534.941830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.404173 (E_RNA) where: Base-Base interactions energy: -394.201 where: short stacking energy: -147.565 Base-Backbone interact. energy: 0.197 local terms energy: -143.399548 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -476.243114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.243114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.208509 (E_RNA) where: Base-Base interactions energy: -355.950 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.454 local terms energy: -124.804631 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -35.112 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -497.545876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.545876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.809651 (E_RNA) where: Base-Base interactions energy: -367.616 where: short stacking energy: -130.469 Base-Backbone interact. energy: 0.159 local terms energy: -133.352136 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 3.264 (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: 89 Temperature: 1.250000 Total energy: -440.325551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.325551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.723951 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -117.501 Base-Backbone interact. energy: 0.042 local terms energy: -113.035738 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -411.362377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.362377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.620066 (E_RNA) where: Base-Base interactions energy: -300.886 where: short stacking energy: -110.644 Base-Backbone interact. energy: 2.310 local terms energy: -118.044750 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -390.906164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.906164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.118801 (E_RNA) where: Base-Base interactions energy: -286.421 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.317 local terms energy: -110.380538 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -601.685538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.685538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.842534 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.041 local terms energy: -168.423764 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -50.534 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: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -597.600202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.763754 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.001 local terms energy: -164.419650 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -583.567735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.567735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.783716 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.031 local terms energy: -156.002482 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -552.552085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.552085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.641956 (E_RNA) where: Base-Base interactions energy: -405.900 where: short stacking energy: -148.383 Base-Backbone interact. energy: 1.352 local terms energy: -148.094437 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -41.352 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -535.566930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.175020 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.439 local terms energy: -144.484745 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -38.792 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: 90 Temperature: 1.150000 Total energy: -488.200427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.200427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.211610 (E_RNA) where: Base-Base interactions energy: -370.624 where: short stacking energy: -133.114 Base-Backbone interact. energy: -0.175 local terms energy: -122.413071 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 5.011 (S_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: 90 Temperature: 1.200000 Total energy: -486.891878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.448919 (E_RNA) where: Base-Base interactions energy: -363.569 where: short stacking energy: -129.899 Base-Backbone interact. energy: 0.460 local terms energy: -124.340228 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -35.707 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -436.240842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.240842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.410614 (E_RNA) where: Base-Base interactions energy: -318.172 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.670 local terms energy: -127.569024 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 10.170 (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: 90 Temperature: 1.300000 Total energy: -427.316460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.316460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.767382 (E_RNA) where: Base-Base interactions energy: -311.227 where: short stacking energy: -104.519 Base-Backbone interact. energy: -0.216 local terms energy: -128.325295 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 12.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -374.989586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.989586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.313963 (E_RNA) where: Base-Base interactions energy: -270.400 where: short stacking energy: -92.769 Base-Backbone interact. energy: 0.339 local terms energy: -110.252978 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 5.324 (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: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -602.668854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.668854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.013149 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.002 local terms energy: -163.403815 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -594.485309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.771640 (E_RNA) where: Base-Base interactions energy: -435.843 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.283 local terms energy: -158.883883 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -592.695203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458793 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.593 local terms energy: -165.393045 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -548.110827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.110827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.653691 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.906 local terms energy: -148.488532 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -39.700 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -543.201729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.201729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.982920 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -133.139 Base-Backbone interact. energy: -1.509 local terms energy: -152.171808 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -496.253147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.253147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.372842 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -139.992 Base-Backbone interact. energy: -0.415 local terms energy: -127.344784 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -35.970 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -465.516183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.516183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.432727 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -127.633 Base-Backbone interact. energy: -0.125 local terms energy: -120.954083 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -441.660802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.660802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.585683 (E_RNA) where: Base-Base interactions energy: -326.812 where: short stacking energy: -115.626 Base-Backbone interact. energy: 0.292 local terms energy: -128.065793 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 12.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -411.205028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.205028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.883144 (E_RNA) where: Base-Base interactions energy: -304.920 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.539 local terms energy: -117.423538 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 11.678 (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: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -382.632621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.632621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.186492 (E_RNA) where: Base-Base interactions energy: -284.766 where: short stacking energy: -92.027 Base-Backbone interact. energy: -0.971 local terms energy: -109.449444 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -593.457100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563663 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.026 local terms energy: -163.114475 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -601.100733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189461 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.002 local terms energy: -162.434698 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -589.597586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.597586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.792708 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.125 local terms energy: -163.980878 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -545.157856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.157856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064740 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -149.900 Base-Backbone interact. energy: 1.558 local terms energy: -149.138624 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -502.728869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.728869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279523 (E_RNA) where: Base-Base interactions energy: -368.270 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.686 local terms energy: -137.323149 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 3.551 (S_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: 92 Temperature: 1.150000 Total energy: -528.031382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.031382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.504149 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -144.699 Base-Backbone interact. energy: 4.826 local terms energy: -141.735388 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -488.714335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.714335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.750160 (E_RNA) where: Base-Base interactions energy: -352.971 where: short stacking energy: -136.838 Base-Backbone interact. energy: 0.027 local terms energy: -138.806225 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -445.211166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.211166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.414914 (E_RNA) where: Base-Base interactions energy: -330.873 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.859 local terms energy: -124.682206 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 11.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -396.040204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.040204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.745932 (E_RNA) where: Base-Base interactions energy: -298.072 where: short stacking energy: -102.962 Base-Backbone interact. energy: -0.446 local terms energy: -105.227473 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 7.706 (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: 92 Temperature: 1.350000 Total energy: -344.990635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.990635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.467522 (E_RNA) where: Base-Base interactions energy: -277.160 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.709 local terms energy: -73.597924 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -587.710604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.710604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.750041 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.014 local terms energy: -157.725177 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -590.758535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.758535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282701 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.001 local terms energy: -157.073025 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.379 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -588.190525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.190525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877673 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.001 local terms energy: -150.100785 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -521.146090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.146090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.368673 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -137.740 Base-Backbone interact. energy: 3.068 local terms energy: -133.967285 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -523.045374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.045374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.967699 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.089 local terms energy: -126.729702 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -36.712 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -513.405211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.405211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.798559 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.480 local terms energy: -138.203407 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -523.168059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.758714 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -142.815 Base-Backbone interact. energy: 0.167 local terms energy: -141.876946 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -413.053362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.053362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.372720 (E_RNA) where: Base-Base interactions energy: -298.712 where: short stacking energy: -103.475 Base-Backbone interact. energy: -3.018 local terms energy: -118.641959 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -419.740004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.740004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.730798 (E_RNA) where: Base-Base interactions energy: -334.973 where: short stacking energy: -114.366 Base-Backbone interact. energy: 3.861 local terms energy: -95.608833 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -358.214471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.214471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.633402 (E_RNA) where: Base-Base interactions energy: -270.205 where: short stacking energy: -84.199 Base-Backbone interact. energy: -0.272 local terms energy: -96.156842 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -600.555540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.555540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833119 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.048 local terms energy: -168.424457 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -585.741181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.394935 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.008 local terms energy: -161.496978 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -50.933 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -584.100599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.100599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.662276 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.241 local terms energy: -158.462393 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -527.507317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.507317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.649712 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -139.956 Base-Backbone interact. energy: 0.510 local terms energy: -131.184171 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -534.800092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.800092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.505956 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -141.443 Base-Backbone interact. energy: -1.131 local terms energy: -153.064085 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -514.097855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.097855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.962497 (E_RNA) where: Base-Base interactions energy: -371.582 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.039 local terms energy: -146.341026 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 3.865 (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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -510.409940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.409940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.336955 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -139.486 Base-Backbone interact. energy: -1.083 local terms energy: -134.844078 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -438.200892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.200892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.295896 (E_RNA) where: Base-Base interactions energy: -331.119 where: short stacking energy: -117.484 Base-Backbone interact. energy: -0.600 local terms energy: -113.576281 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -31.110 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -420.344654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.344654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.225928 (E_RNA) where: Base-Base interactions energy: -316.519 where: short stacking energy: -111.024 Base-Backbone interact. energy: -0.876 local terms energy: -108.830433 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 5.881 (S_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: 94 Temperature: 1.350000 Total energy: -375.128991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.128991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.730894 (E_RNA) where: Base-Base interactions energy: -287.495 where: short stacking energy: -97.483 Base-Backbone interact. energy: 2.525 local terms energy: -94.761186 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -606.299881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.299881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.547559 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -168.976340 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -594.499973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546093 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.291 local terms energy: -164.295066 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.895 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -575.908628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.908628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098233 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.223 local terms energy: -150.576391 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -531.507783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.507783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965366 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.819 local terms energy: -140.829008 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -518.698152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.698152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.976080 (E_RNA) where: Base-Base interactions energy: -378.592 where: short stacking energy: -142.643 Base-Backbone interact. energy: -0.416 local terms energy: -141.968053 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 2.278 (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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -501.468742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.468742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319178 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -134.321 Base-Backbone interact. energy: -0.899 local terms energy: -132.564464 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -35.445 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -512.922010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739296 (E_RNA) where: Base-Base interactions energy: -376.220 where: short stacking energy: -135.471 Base-Backbone interact. energy: -0.578 local terms energy: -140.941040 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -437.527034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.527034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.819948 (E_RNA) where: Base-Base interactions energy: -319.288 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.822 local terms energy: -122.947862 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -429.077394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.077394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.669460 (E_RNA) where: Base-Base interactions energy: -323.589 where: short stacking energy: -115.013 Base-Backbone interact. energy: 0.579 local terms energy: -112.659252 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -356.685352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.741876 (E_RNA) where: Base-Base interactions energy: -253.474 where: short stacking energy: -77.575 Base-Backbone interact. energy: -0.850 local terms energy: -109.418034 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 7.057 (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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -596.070852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.326862 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.011 local terms energy: -166.063267 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -596.055109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.486128 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.002 local terms energy: -156.837610 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -576.584382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.584382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026510 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.007 local terms energy: -165.240453 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -51.508 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -539.180463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.139040 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.284 local terms energy: -138.830571 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 3.959 (S_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: 96 Temperature: 1.100000 Total energy: -516.050207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.050207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.812891 (E_RNA) where: Base-Base interactions energy: -381.494 where: short stacking energy: -136.567 Base-Backbone interact. energy: 4.369 local terms energy: -140.687659 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.763 (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: 96 Temperature: 1.150000 Total energy: -514.964087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.964087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.187965 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.222 local terms energy: -130.513876 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -528.534014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.534014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.998379 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.940 local terms energy: -129.583822 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -435.599642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.599642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.799894 (E_RNA) where: Base-Base interactions energy: -319.213 where: short stacking energy: -116.354 Base-Backbone interact. energy: 0.499 local terms energy: -124.086136 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 7.200 (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: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -408.940573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.940573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.156620 (E_RNA) where: Base-Base interactions energy: -312.985 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.309 local terms energy: -105.863237 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 10.216 (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: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -379.199519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.199519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.388319 (E_RNA) where: Base-Base interactions energy: -283.832 where: short stacking energy: -95.207 Base-Backbone interact. energy: -1.086 local terms energy: -98.470774 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -596.946769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.946769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122898 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.004 local terms energy: -157.458569 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.884 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: 97 Temperature: 0.950000 Total energy: -591.045078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.045078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.365676 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.053 local terms energy: -170.417398 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -591.885608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.885608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958808 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.049 local terms energy: -169.621766 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -52.499 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -542.142549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.142549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.959567 (E_RNA) where: Base-Base interactions energy: -392.241 where: short stacking energy: -140.755 Base-Backbone interact. energy: 0.081 local terms energy: -150.798843 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -42.249 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -506.032126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.032126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629559 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.283 local terms energy: -142.405695 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -532.937833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.937833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.570702 (E_RNA) where: Base-Base interactions energy: -402.339 where: short stacking energy: -142.294 Base-Backbone interact. energy: -0.803 local terms energy: -130.428825 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -39.375 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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -504.691482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.691482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.080839 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -133.463 Base-Backbone interact. energy: -1.325 local terms energy: -135.164548 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -445.450682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.450682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.316136 (E_RNA) where: Base-Base interactions energy: -322.722 where: short stacking energy: -116.793 Base-Backbone interact. energy: 1.148 local terms energy: -130.936093 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -429.504779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.504779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.698402 (E_RNA) where: Base-Base interactions energy: -328.123 where: short stacking energy: -116.597 Base-Backbone interact. energy: -1.224 local terms energy: -105.351063 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -396.927742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.927742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.515783 (E_RNA) where: Base-Base interactions energy: -299.985 where: short stacking energy: -93.663 Base-Backbone interact. energy: 0.897 local terms energy: -101.427873 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -596.366207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.366207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.687105 (E_RNA) where: Base-Base interactions energy: -439.364 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.042 local terms energy: -157.281703 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -593.433354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009087 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.425 local terms energy: -164.714854 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -581.660105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.660105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239224 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.002 local terms energy: -158.024379 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.841 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -543.870679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.870679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.512619 (E_RNA) where: Base-Base interactions energy: -400.288 where: short stacking energy: -141.886 Base-Backbone interact. energy: -1.426 local terms energy: -142.798767 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -38.881 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: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -554.731616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.731616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.396878 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.939 local terms energy: -147.001179 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -501.387063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.387063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074016 (E_RNA) where: Base-Base interactions energy: -370.521 where: short stacking energy: -137.141 Base-Backbone interact. energy: 2.195 local terms energy: -133.747841 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -32.509 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -498.859896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.859896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.188090 (E_RNA) where: Base-Base interactions energy: -374.496 where: short stacking energy: -132.957 Base-Backbone interact. energy: 1.937 local terms energy: -130.629612 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 4.328 (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: 98 Temperature: 1.250000 Total energy: -432.121821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.121821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.376762 (E_RNA) where: Base-Base interactions energy: -320.640 where: short stacking energy: -108.720 Base-Backbone interact. energy: -0.795 local terms energy: -118.942588 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -378.868524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.868524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.858295 (E_RNA) where: Base-Base interactions energy: -287.474 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.974 local terms energy: -100.410310 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 9.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -406.122317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.122317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.109018 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -120.561 Base-Backbone interact. energy: 2.088 local terms energy: -111.718069 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 15.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -606.480694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.480694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207596 (E_RNA) where: Base-Base interactions energy: -442.068 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.041 local terms energy: -165.098954 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.784 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -592.880290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.083400 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.001 local terms energy: -159.916133 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -592.457087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616780 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.016 local terms energy: -163.155283 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.956 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -545.072580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.660056 (E_RNA) where: Base-Base interactions energy: -410.911 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.447 local terms energy: -134.302383 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.889 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -520.282622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.282622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.555301 (E_RNA) where: Base-Base interactions energy: -388.013 where: short stacking energy: -147.437 Base-Backbone interact. energy: -1.553 local terms energy: -137.989006 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -504.326363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.326363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007527 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -139.748 Base-Backbone interact. energy: 0.198 local terms energy: -129.417329 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 3.681 (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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -488.370169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.370169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.702574 (E_RNA) where: Base-Base interactions energy: -365.921 where: short stacking energy: -134.617 Base-Backbone interact. energy: 0.341 local terms energy: -124.122505 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -411.978681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.978681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.630019 (E_RNA) where: Base-Base interactions energy: -314.482 where: short stacking energy: -100.233 Base-Backbone interact. energy: 0.730 local terms energy: -102.877812 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 4.651 (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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -434.461898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.461898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.246242 (E_RNA) where: Base-Base interactions energy: -322.288 where: short stacking energy: -112.916 Base-Backbone interact. energy: 0.298 local terms energy: -121.759155 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -424.078921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.078921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.285253 (E_RNA) where: Base-Base interactions energy: -328.731 where: short stacking energy: -114.336 Base-Backbone interact. energy: 4.117 local terms energy: -107.671425 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -604.424977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970786 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.002 local terms energy: -171.405047 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.717 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: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -598.906613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086540 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.002 local terms energy: -165.437586 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.347 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: 100 Temperature: 1.000000 Total energy: -537.835102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.835102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070367 (E_RNA) where: Base-Base interactions energy: -396.201 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.625 local terms energy: -146.244287 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -575.156699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.156699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456100 (E_RNA) where: Base-Base interactions energy: -424.676 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.012 local terms energy: -152.448976 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -526.852237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.852237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.832891 (E_RNA) where: Base-Base interactions energy: -386.019 where: short stacking energy: -143.338 Base-Backbone interact. energy: 1.301 local terms energy: -143.114708 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -37.549 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -521.500588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.500588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.614313 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -139.467 Base-Backbone interact. energy: 0.151 local terms energy: -137.444429 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -480.983410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.983410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431284 (E_RNA) where: Base-Base interactions energy: -364.130 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.367 local terms energy: -124.933981 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -411.095993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.095993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.665156 (E_RNA) where: Base-Base interactions energy: -294.075 where: short stacking energy: -102.634 Base-Backbone interact. energy: 0.627 local terms energy: -123.216638 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 5.569 (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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -396.984488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.984488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.935881 (E_RNA) where: Base-Base interactions energy: -286.160 where: short stacking energy: -91.625 Base-Backbone interact. energy: -1.497 local terms energy: -119.278900 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 9.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -414.235145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.235145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.715678 (E_RNA) where: Base-Base interactions energy: -308.091 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.393 local terms energy: -114.979466 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -596.625188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.942547 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.074 local terms energy: -172.677087 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -587.021759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444565 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.001 local terms energy: -164.303240 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -543.894649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.894649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.432256 (E_RNA) where: Base-Base interactions energy: -404.141 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.847 local terms energy: -139.444276 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -565.666348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211910 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.294 local terms energy: -154.179682 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -532.418614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.418614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461197 (E_RNA) where: Base-Base interactions energy: -384.559 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.784 local terms energy: -148.118292 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -528.945647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.945647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.530033 (E_RNA) where: Base-Base interactions energy: -392.629 where: short stacking energy: -144.999 Base-Backbone interact. energy: 0.927 local terms energy: -137.828532 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -38.596 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -477.470156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.470156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.227705 (E_RNA) where: Base-Base interactions energy: -353.297 where: short stacking energy: -120.398 Base-Backbone interact. energy: 3.992 local terms energy: -132.922064 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -424.665594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.665594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.429946 (E_RNA) where: Base-Base interactions energy: -310.549 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.331 local terms energy: -118.550171 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -401.022332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.022332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.453561 (E_RNA) where: Base-Base interactions energy: -308.507 where: short stacking energy: -104.136 Base-Backbone interact. energy: 0.413 local terms energy: -100.359330 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -399.830481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.830481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.120628 (E_RNA) where: Base-Base interactions energy: -311.997 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.388 local terms energy: -93.735426 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 6.290 (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: 102 Temperature: 0.900000 Total energy: -598.459141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.707125 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.000 local terms energy: -161.795650 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -590.498846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.498846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800466 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.241 local terms energy: -155.588790 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -579.626521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320749 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.151 local terms energy: -148.636579 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -51.835 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -550.187994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.187994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478403 (E_RNA) where: Base-Base interactions energy: -392.897 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.870 local terms energy: -156.711800 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -41.301 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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -529.170218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.170218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.978613 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.386 local terms energy: -138.995754 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -502.344932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.344932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.494584 (E_RNA) where: Base-Base interactions energy: -368.531 where: short stacking energy: -134.100 Base-Backbone interact. energy: 2.589 local terms energy: -138.552500 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -38.854 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -471.136048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.136048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.138056 (E_RNA) where: Base-Base interactions energy: -357.507 where: short stacking energy: -133.247 Base-Backbone interact. energy: -0.327 local terms energy: -116.303374 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -421.300903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.300903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.159010 (E_RNA) where: Base-Base interactions energy: -320.487 where: short stacking energy: -111.688 Base-Backbone interact. energy: 1.336 local terms energy: -106.008579 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -419.550974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.550974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.609925 (E_RNA) where: Base-Base interactions energy: -310.155 where: short stacking energy: -121.011 Base-Backbone interact. energy: -1.921 local terms energy: -115.533646 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 8.059 (S_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: 102 Temperature: 1.350000 Total energy: -394.398594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.398594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.508748 (E_RNA) where: Base-Base interactions energy: -301.631 where: short stacking energy: -113.849 Base-Backbone interact. energy: -1.545 local terms energy: -98.332495 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -599.293974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693569 (E_RNA) where: Base-Base interactions energy: -434.748 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.002 local terms energy: -164.943287 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.719 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -602.064662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.064662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177439 (E_RNA) where: Base-Base interactions energy: -439.392 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.323 local terms energy: -162.461960 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -584.983216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.983216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.739378 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.003 local terms energy: -153.544816 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -50.060 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -542.564161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.564161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.441976 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.769 local terms energy: -140.763515 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 2.878 (S_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: 103 Temperature: 1.100000 Total energy: -547.895876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.895876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.754605 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -144.888 Base-Backbone interact. energy: 0.033 local terms energy: -149.285374 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -39.584 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -495.309507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.309507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.023642 (E_RNA) where: Base-Base interactions energy: -374.499 where: short stacking energy: -141.314 Base-Backbone interact. energy: 1.282 local terms energy: -123.805896 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -465.802060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.585838 (E_RNA) where: Base-Base interactions energy: -341.828 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.541 local terms energy: -129.216886 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -28.002 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -415.675472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.675472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.166008 (E_RNA) where: Base-Base interactions energy: -297.861 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.150 local terms energy: -124.171970 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -391.323318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.323318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.717237 (E_RNA) where: Base-Base interactions energy: -294.525 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.627 local terms energy: -103.564326 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -402.588419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.588419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.934602 (E_RNA) where: Base-Base interactions energy: -302.570 where: short stacking energy: -115.616 Base-Backbone interact. energy: -1.345 local terms energy: -109.019611 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 10.346 (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: 104 Temperature: 0.900000 Total energy: -606.541483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.541483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.605758 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.156 local terms energy: -167.704685 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -585.632157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012611 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.017 local terms energy: -161.109216 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.104 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -591.148456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.760344 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.000 local terms energy: -163.544134 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -542.313633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.346823 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -147.526 Base-Backbone interact. energy: 1.288 local terms energy: -149.097393 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 5.033 (S_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: 104 Temperature: 1.100000 Total energy: -535.823926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.823926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057393 (E_RNA) where: Base-Base interactions energy: -394.297 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.944 local terms energy: -141.816999 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -508.707378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.707378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.686776 (E_RNA) where: Base-Base interactions energy: -378.073 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.317 local terms energy: -132.297009 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -441.345103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.345103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.113253 (E_RNA) where: Base-Base interactions energy: -341.007 where: short stacking energy: -120.844 Base-Backbone interact. energy: 2.102 local terms energy: -105.207885 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -28.932 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -448.867205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.867205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.309632 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -117.261 Base-Backbone interact. energy: 0.723 local terms energy: -125.927625 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -416.807148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.807148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.131670 (E_RNA) where: Base-Base interactions energy: -303.611 where: short stacking energy: -105.340 Base-Backbone interact. energy: -0.461 local terms energy: -120.059590 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -411.351953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.351953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.120450 (E_RNA) where: Base-Base interactions energy: -318.243 where: short stacking energy: -112.664 Base-Backbone interact. energy: 5.454 local terms energy: -106.330555 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 7.768 (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: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -596.789425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.974446 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.000 local terms energy: -165.930176 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.531 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -578.094813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.094813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163826 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.046 local terms energy: -153.894788 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -48.164 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -587.158238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.329766 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.122 local terms energy: -159.848286 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -538.643196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.535108 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -143.441 Base-Backbone interact. energy: -1.318 local terms energy: -142.823754 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 1.892 (S_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: -524.596128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.596128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.440496 (E_RNA) where: Base-Base interactions energy: -390.752 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.625 local terms energy: -135.063804 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 1.844 (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: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -515.986115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.910465 (E_RNA) where: Base-Base interactions energy: -382.244 where: short stacking energy: -136.647 Base-Backbone interact. energy: 0.340 local terms energy: -135.006489 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -438.842980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.842980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.868342 (E_RNA) where: Base-Base interactions energy: -322.003 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.304 local terms energy: -122.561040 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 6.025 (S_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: 105 Temperature: 1.250000 Total energy: -433.316632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.316632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.737116 (E_RNA) where: Base-Base interactions energy: -321.803 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.325 local terms energy: -116.609085 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -422.971814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.971814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.321310 (E_RNA) where: Base-Base interactions energy: -335.447 where: short stacking energy: -112.103 Base-Backbone interact. energy: 6.577 local terms energy: -99.451090 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -386.524086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.524086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.681056 (E_RNA) where: Base-Base interactions energy: -294.391 where: short stacking energy: -101.590 Base-Backbone interact. energy: 0.452 local terms energy: -97.741391 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -602.168713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.168713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285489 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -168.493 Base-Backbone interact. energy: 0.038 local terms energy: -163.110686 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.763 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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -577.374663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.374663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817086 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.070 local terms energy: -156.854543 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -591.281339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970906 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.214 local terms energy: -170.495695 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.310 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: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -540.347236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.347236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845879 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -143.160 Base-Backbone interact. energy: 1.481 local terms energy: -138.677298 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -38.639 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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -522.080934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.080934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.148791 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.195 local terms energy: -134.319761 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -542.830824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.830824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.493189 (E_RNA) where: Base-Base interactions energy: -388.056 where: short stacking energy: -146.720 Base-Backbone interact. energy: -1.549 local terms energy: -155.887603 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -462.279770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.279770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.779587 (E_RNA) where: Base-Base interactions energy: -357.358 where: short stacking energy: -124.067 Base-Backbone interact. energy: 2.279 local terms energy: -110.701272 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -426.527207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.527207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990425 (E_RNA) where: Base-Base interactions energy: -323.797 where: short stacking energy: -110.353 Base-Backbone interact. energy: 3.052 local terms energy: -108.245662 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -422.460497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.460497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.735651 (E_RNA) where: Base-Base interactions energy: -308.715 where: short stacking energy: -109.863 Base-Backbone interact. energy: -0.172 local terms energy: -117.849286 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -402.199850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.199850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.894952 (E_RNA) where: Base-Base interactions energy: -295.558 where: short stacking energy: -97.218 Base-Backbone interact. energy: -1.003 local terms energy: -110.333580 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -601.259427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.259427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283397 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.290 local terms energy: -165.261699 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.855 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: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -604.523455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601465 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.197 local terms energy: -170.999374 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -582.398518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.736238 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.002 local terms energy: -150.744157 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -544.346241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.346241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096975 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -146.369 Base-Backbone interact. energy: 0.296 local terms energy: -143.011419 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -527.454494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.454494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.036160 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.005 local terms energy: -127.167901 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -485.883769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.883769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.877076 (E_RNA) where: Base-Base interactions energy: -367.036 where: short stacking energy: -132.636 Base-Backbone interact. energy: -1.525 local terms energy: -121.316459 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 3.993 (S_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: 107 Temperature: 1.200000 Total energy: -534.150292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.150292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.554163 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -148.196 Base-Backbone interact. energy: 3.943 local terms energy: -138.591937 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -452.555776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.555776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.052193 (E_RNA) where: Base-Base interactions energy: -339.997 where: short stacking energy: -112.803 Base-Backbone interact. energy: -0.373 local terms energy: -117.681833 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 5.496 (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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -412.200085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.200085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.314931 (E_RNA) where: Base-Base interactions energy: -299.682 where: short stacking energy: -104.051 Base-Backbone interact. energy: -1.011 local terms energy: -118.621405 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -401.216426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.216426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.181082 (E_RNA) where: Base-Base interactions energy: -291.197 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.987 local terms energy: -112.997092 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 3.965 (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: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -602.904600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.904600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029374 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.001 local terms energy: -174.178703 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -592.613652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.613652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.023635 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.003 local terms energy: -159.154491 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -580.122102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.318391 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.842 local terms energy: -156.263487 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -536.683494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.683494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962583 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -138.302 Base-Backbone interact. energy: -1.034 local terms energy: -137.487311 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -529.216487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.966973 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -142.710 Base-Backbone interact. energy: 2.186 local terms energy: -137.757768 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -36.338 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -492.016281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.016281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.258377 (E_RNA) where: Base-Base interactions energy: -369.442 where: short stacking energy: -126.127 Base-Backbone interact. energy: -0.174 local terms energy: -126.642336 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -510.653221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.653221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.437988 (E_RNA) where: Base-Base interactions energy: -380.711 where: short stacking energy: -134.864 Base-Backbone interact. energy: 1.209 local terms energy: -133.936171 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -427.918962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.918962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.977530 (E_RNA) where: Base-Base interactions energy: -317.788 where: short stacking energy: -109.504 Base-Backbone interact. energy: -0.456 local terms energy: -116.733171 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -27.681 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -417.211502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.211502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.155988 (E_RNA) where: Base-Base interactions energy: -301.331 where: short stacking energy: -106.131 Base-Backbone interact. energy: -0.965 local terms energy: -124.859473 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 9.944 (S_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: 108 Temperature: 1.350000 Total energy: -394.186626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.186626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.683924 (E_RNA) where: Base-Base interactions energy: -293.469 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.664 local terms energy: -108.550724 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -601.480988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.480988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.780561 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.002 local terms energy: -168.020388 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -597.225413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.225413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.494823 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.001 local terms energy: -161.607181 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -573.184238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775324 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.008 local terms energy: -144.059359 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -531.769207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.769207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.301762 (E_RNA) where: Base-Base interactions energy: -387.299 where: short stacking energy: -144.407 Base-Backbone interact. energy: 0.306 local terms energy: -148.309159 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -541.846280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.846280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.439247 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -148.014 Base-Backbone interact. energy: -1.898 local terms energy: -131.534935 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -36.617 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -528.434844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.434844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295070 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -145.016 Base-Backbone interact. energy: 3.173 local terms energy: -140.659247 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.860 (S_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: 109 Temperature: 1.200000 Total energy: -477.582705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.500016 (E_RNA) where: Base-Base interactions energy: -364.546 where: short stacking energy: -128.288 Base-Backbone interact. energy: -0.511 local terms energy: -115.442862 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -422.005386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.005386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.095653 (E_RNA) where: Base-Base interactions energy: -315.273 where: short stacking energy: -114.084 Base-Backbone interact. energy: 1.990 local terms energy: -115.812640 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -420.320234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.320234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.744623 (E_RNA) where: Base-Base interactions energy: -312.940 where: short stacking energy: -108.673 Base-Backbone interact. energy: 1.756 local terms energy: -111.560453 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -388.485432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.485432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.492776 (E_RNA) where: Base-Base interactions energy: -294.791 where: short stacking energy: -98.643 Base-Backbone interact. energy: -1.389 local terms energy: -94.312517 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -20.391 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: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -607.088267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.088267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.244824 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.002 local terms energy: -169.311295 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -594.670159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205957 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.017 local terms energy: -164.273219 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.478 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -570.890007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.307876 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.002 local terms energy: -156.242268 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -46.682 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: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -523.666004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.666004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.038231 (E_RNA) where: Base-Base interactions energy: -388.269 where: short stacking energy: -143.024 Base-Backbone interact. energy: 0.123 local terms energy: -135.891804 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -537.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284747 (E_RNA) where: Base-Base interactions energy: -387.397 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.874 local terms energy: -152.013824 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 2.643 (S_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: 110 Temperature: 1.150000 Total energy: -520.522242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.522242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.166084 (E_RNA) where: Base-Base interactions energy: -381.590 where: short stacking energy: -144.108 Base-Backbone interact. energy: -1.108 local terms energy: -138.468454 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -39.413 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: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -480.167046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.167046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.877890 (E_RNA) where: Base-Base interactions energy: -353.805 where: short stacking energy: -131.923 Base-Backbone interact. energy: -1.883 local terms energy: -128.189978 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -427.319866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.319866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.646589 (E_RNA) where: Base-Base interactions energy: -318.102 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.469 local terms energy: -116.393343 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -420.692311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.692311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.521353 (E_RNA) where: Base-Base interactions energy: -326.083 where: short stacking energy: -105.729 Base-Backbone interact. energy: -0.610 local terms energy: -99.827466 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 5.829 (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: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -412.667879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.667879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.249318 (E_RNA) where: Base-Base interactions energy: -307.693 where: short stacking energy: -104.228 Base-Backbone interact. energy: 0.760 local terms energy: -110.316249 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -601.581587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798635 (E_RNA) where: Base-Base interactions energy: -442.439 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.000 local terms energy: -159.358934 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -587.223142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.418808 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.013 local terms energy: -160.256357 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -584.699652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768693 (E_RNA) where: Base-Base interactions energy: -428.811 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.004 local terms energy: -155.953871 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -535.501597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254993 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.915 local terms energy: -140.616657 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -37.323 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -535.164849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.164849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.719646 (E_RNA) where: Base-Base interactions energy: -390.700 where: short stacking energy: -136.645 Base-Backbone interact. energy: 0.086 local terms energy: -145.105008 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -40.994 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: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -487.560343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.560343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.786839 (E_RNA) where: Base-Base interactions energy: -364.684 where: short stacking energy: -132.196 Base-Backbone interact. energy: 0.278 local terms energy: -128.381570 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -516.978457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.978457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.932156 (E_RNA) where: Base-Base interactions energy: -383.246 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.241 local terms energy: -134.445795 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -37.879 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -431.697136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.697136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.105026 (E_RNA) where: Base-Base interactions energy: -323.348 where: short stacking energy: -119.493 Base-Backbone interact. energy: -0.603 local terms energy: -118.154404 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 10.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -440.214495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.214495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832230 (E_RNA) where: Base-Base interactions energy: -347.972 where: short stacking energy: -120.049 Base-Backbone interact. energy: 3.329 local terms energy: -97.189956 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 1.618 (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: 111 Temperature: 1.350000 Total energy: -398.019302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.019302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.814635 (E_RNA) where: Base-Base interactions energy: -290.398 where: short stacking energy: -109.390 Base-Backbone interact. energy: -0.869 local terms energy: -117.547370 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 10.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -597.501804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.501804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.732231 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.000 local terms energy: -164.111506 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.794 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: 112 Temperature: 0.950000 Total energy: -593.010146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412463 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.001 local terms energy: -165.193615 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -587.843377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.843377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012607 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.159 local terms energy: -153.183109 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -532.879201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.879201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.490141 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.646 local terms energy: -136.598055 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -543.341372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.341372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502830 (E_RNA) where: Base-Base interactions energy: -394.291 where: short stacking energy: -141.242 Base-Backbone interact. energy: 1.692 local terms energy: -150.902996 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -489.103490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.103490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382116 (E_RNA) where: Base-Base interactions energy: -369.732 where: short stacking energy: -139.015 Base-Backbone interact. energy: 0.557 local terms energy: -125.206995 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -523.868741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.868741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.433645 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.465 local terms energy: -126.778943 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -429.854261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.854261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.270010 (E_RNA) where: Base-Base interactions energy: -320.492 where: short stacking energy: -113.056 Base-Backbone interact. energy: -0.771 local terms energy: -116.006507 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 7.416 (S_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: 112 Temperature: 1.300000 Total energy: -434.005519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.005519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.018294 (E_RNA) where: Base-Base interactions energy: -341.073 where: short stacking energy: -121.034 Base-Backbone interact. energy: 7.431 local terms energy: -108.376297 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -418.651910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.651910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.616422 (E_RNA) where: Base-Base interactions energy: -304.569 where: short stacking energy: -106.576 Base-Backbone interact. energy: -1.098 local terms energy: -118.948751 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 5.965 (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: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -607.099003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.099003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.241154 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.002 local terms energy: -169.308714 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -51.959 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: 113 Temperature: 0.950000 Total energy: -603.042892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403983 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.003 local terms energy: -167.849623 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -580.056838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.056838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203874 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -161.045 Base-Backbone interact. energy: 0.382 local terms energy: -146.261070 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -537.532005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.532005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.240714 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.694 local terms energy: -136.138532 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -513.471647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.471647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.259432 (E_RNA) where: Base-Base interactions energy: -377.779 where: short stacking energy: -142.757 Base-Backbone interact. energy: 2.442 local terms energy: -139.923143 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -541.282752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.059369 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.936 local terms energy: -147.164589 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -39.587 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -482.520513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.520513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.649732 (E_RNA) where: Base-Base interactions energy: -359.938 where: short stacking energy: -129.420 Base-Backbone interact. energy: -0.576 local terms energy: -126.135882 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -32.930 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: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -437.220521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.220521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.584693 (E_RNA) where: Base-Base interactions energy: -325.411 where: short stacking energy: -106.841 Base-Backbone interact. energy: 4.776 local terms energy: -122.948901 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -423.620470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.620470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.448425 (E_RNA) where: Base-Base interactions energy: -315.420 where: short stacking energy: -117.924 Base-Backbone interact. energy: 0.868 local terms energy: -116.896400 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -406.118006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.118006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.520372 (E_RNA) where: Base-Base interactions energy: -315.780 where: short stacking energy: -105.574 Base-Backbone interact. energy: 3.273 local terms energy: -101.013251 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -599.159757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.159757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537316 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.001 local terms energy: -163.829013 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -599.952138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.363918 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.001 local terms energy: -165.343769 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -566.406915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.406915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.927442 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.003 local terms energy: -147.600296 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -534.779071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.779071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.165614 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -146.671 Base-Backbone interact. energy: 1.997 local terms energy: -137.553131 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -40.146 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -539.993232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.993232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.605981 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -147.197 Base-Backbone interact. energy: 1.189 local terms energy: -147.451538 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -510.234210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.234210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.675131 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.277 local terms energy: -125.512680 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -448.529644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.529644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.722691 (E_RNA) where: Base-Base interactions energy: -344.083 where: short stacking energy: -117.609 Base-Backbone interact. energy: 0.083 local terms energy: -107.722110 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -471.916460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.916460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.846420 (E_RNA) where: Base-Base interactions energy: -351.928 where: short stacking energy: -130.597 Base-Backbone interact. energy: -0.553 local terms energy: -126.366055 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -408.228692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.228692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.625674 (E_RNA) where: Base-Base interactions energy: -306.666 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.089 local terms energy: -107.870961 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 6.397 (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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -396.531777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.531777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.176544 (E_RNA) where: Base-Base interactions energy: -298.471 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.500 local terms energy: -101.206079 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -597.457194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.457194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.497985 (E_RNA) where: Base-Base interactions energy: -438.430 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.002 local terms energy: -159.065393 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -596.595765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947239 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.168 local terms energy: -166.661224 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -584.376175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576757 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.004 local terms energy: -157.518833 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -530.329430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.329430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.410393 (E_RNA) where: Base-Base interactions energy: -391.613 where: short stacking energy: -139.890 Base-Backbone interact. energy: 0.220 local terms energy: -142.017103 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -535.257685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.257685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650592 (E_RNA) where: Base-Base interactions energy: -391.552 where: short stacking energy: -138.281 Base-Backbone interact. energy: -1.837 local terms energy: -142.262442 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -40.307 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -520.203790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.203790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.821812 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -133.373 Base-Backbone interact. energy: 0.156 local terms energy: -121.621731 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -464.890527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.890527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.609640 (E_RNA) where: Base-Base interactions energy: -347.212 where: short stacking energy: -122.144 Base-Backbone interact. energy: 0.368 local terms energy: -122.765945 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 4.719 (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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -449.617619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.617619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.592021 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -124.682 Base-Backbone interact. energy: -0.875 local terms energy: -115.244129 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -446.456792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.456792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.406043 (E_RNA) where: Base-Base interactions energy: -336.017 where: short stacking energy: -130.348 Base-Backbone interact. energy: -0.552 local terms energy: -113.837027 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -375.316055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.316055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.832839 (E_RNA) where: Base-Base interactions energy: -278.598 where: short stacking energy: -94.224 Base-Backbone interact. energy: 0.187 local terms energy: -106.422328 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 9.517 (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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -596.660733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.660733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600674 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.006 local terms energy: -162.830305 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.469 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -593.875136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031830 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.578 local terms energy: -160.042156 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -48.157 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -580.658108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.322000 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.337 local terms energy: -162.378384 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -47.282 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -532.613489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.613489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.043577 (E_RNA) where: Base-Base interactions energy: -397.625 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.473 local terms energy: -135.944930 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -37.449 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -523.582660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.582660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392369 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -138.661 Base-Backbone interact. energy: 0.925 local terms energy: -148.885776 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -523.656687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.290699 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -140.898 Base-Backbone interact. energy: 0.192 local terms energy: -139.301327 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -481.231201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.231201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.618340 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -133.144 Base-Backbone interact. energy: 3.394 local terms energy: -122.447647 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -30.822 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -435.758598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.758598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.441715 (E_RNA) where: Base-Base interactions energy: -327.702 where: short stacking energy: -111.135 Base-Backbone interact. energy: 0.259 local terms energy: -113.999035 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -457.895930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.895930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.383559 (E_RNA) where: Base-Base interactions energy: -340.134 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.458 local terms energy: -120.791682 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -358.763974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.763974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.663730 (E_RNA) where: Base-Base interactions energy: -269.131 where: short stacking energy: -106.097 Base-Backbone interact. energy: 5.548 local terms energy: -109.080668 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 13.900 (S_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: 117 Temperature: 0.900000 Total energy: -594.391030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.391030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.847192 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.331 local terms energy: -164.279890 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -50.271 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -591.904884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.904884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.581782 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.282 local terms energy: -164.873927 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -48.820 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: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -590.290325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.453953 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.001 local terms energy: -161.911153 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -52.575 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -530.780735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.780735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.711665 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -148.525 Base-Backbone interact. energy: -1.134 local terms energy: -138.046200 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -38.488 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -530.101512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.101512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.735484 (E_RNA) where: Base-Base interactions energy: -393.423 where: short stacking energy: -141.578 Base-Backbone interact. energy: -1.482 local terms energy: -135.829656 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -37.568 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: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -481.328102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.328102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.825299 (E_RNA) where: Base-Base interactions energy: -360.069 where: short stacking energy: -125.818 Base-Backbone interact. energy: 0.804 local terms energy: -123.560864 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 1.497 (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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -510.485689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.485689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.034439 (E_RNA) where: Base-Base interactions energy: -378.327 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.609 local terms energy: -132.098979 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -37.282 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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -485.040562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.040562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.741506 (E_RNA) where: Base-Base interactions energy: -353.962 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.400 local terms energy: -133.379784 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 2.701 (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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -427.492622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.492622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.987208 (E_RNA) where: Base-Base interactions energy: -314.119 where: short stacking energy: -116.276 Base-Backbone interact. energy: 1.392 local terms energy: -123.259789 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 8.495 (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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -385.423231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.423231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.378630 (E_RNA) where: Base-Base interactions energy: -296.335 where: short stacking energy: -104.296 Base-Backbone interact. energy: 6.882 local terms energy: -102.925476 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 6.955 (S_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: 118 Temperature: 0.900000 Total energy: -601.795135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133907 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.002 local terms energy: -167.087964 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -592.263708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.263708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.475446 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.001 local terms energy: -159.908515 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -594.614463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.702333 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.001 local terms energy: -151.768572 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -544.402619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.402619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.449824 (E_RNA) where: Base-Base interactions energy: -398.953 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.914 local terms energy: -145.582384 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -38.588 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -480.589946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.589946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.760740 (E_RNA) where: Base-Base interactions energy: -366.952 where: short stacking energy: -127.117 Base-Backbone interact. energy: 1.493 local terms energy: -119.302518 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -535.481364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.481364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.402862 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.986 local terms energy: -139.410710 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -480.980134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.980134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.463643 (E_RNA) where: Base-Base interactions energy: -348.076 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.423 local terms energy: -136.964655 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 4.484 (S_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: 118 Temperature: 1.250000 Total energy: -514.518187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.518187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.905780 (E_RNA) where: Base-Base interactions energy: -365.236 where: short stacking energy: -133.164 Base-Backbone interact. energy: -0.889 local terms energy: -148.780821 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -40.056 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: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -428.167166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.167166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.613302 (E_RNA) where: Base-Base interactions energy: -315.413 where: short stacking energy: -114.884 Base-Backbone interact. energy: 0.677 local terms energy: -122.876899 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 9.446 (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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -368.135344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.135344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.827436 (E_RNA) where: Base-Base interactions energy: -270.984 where: short stacking energy: -88.967 Base-Backbone interact. energy: 2.668 local terms energy: -110.511670 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 10.692 (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: 119 Temperature: 0.900000 Total energy: -593.337875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956137 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.166 local terms energy: -162.292140 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -594.956929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.956929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588126 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.029 local terms energy: -161.304746 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -583.463039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.463039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649831 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.278 local terms energy: -164.183583 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -47.927 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -540.663082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.663082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.439737 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -139.013 Base-Backbone interact. energy: 1.218 local terms energy: -152.732326 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -41.855 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -488.824194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.824194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.976474 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -123.332 Base-Backbone interact. energy: 0.400 local terms energy: -130.958397 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 2.152 (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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -509.257369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.257369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.892121 (E_RNA) where: Base-Base interactions energy: -379.771 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.137 local terms energy: -130.984526 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -518.731352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.731352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.272158 (E_RNA) where: Base-Base interactions energy: -380.249 where: short stacking energy: -142.898 Base-Backbone interact. energy: 0.532 local terms energy: -142.555083 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -41.974 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: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -524.956669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.956669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108727 (E_RNA) where: Base-Base interactions energy: -394.889 where: short stacking energy: -145.692 Base-Backbone interact. energy: 0.637 local terms energy: -131.856372 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -427.293821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.293821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.397053 (E_RNA) where: Base-Base interactions energy: -309.357 where: short stacking energy: -114.501 Base-Backbone interact. energy: 0.950 local terms energy: -123.989888 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 5.103 (S_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: 119 Temperature: 1.350000 Total energy: -381.211146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.211146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.629376 (E_RNA) where: Base-Base interactions energy: -270.864 where: short stacking energy: -93.922 Base-Backbone interact. energy: 2.363 local terms energy: -124.128795 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 11.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -593.296037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.680949 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -162.439 Base-Backbone interact. energy: 0.209 local terms energy: -160.715447 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.495 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -593.012098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.297474 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.001 local terms energy: -159.454560 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -586.810878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136070 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.001 local terms energy: -169.528940 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -541.029010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.029010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139594 (E_RNA) where: Base-Base interactions energy: -385.276 where: short stacking energy: -141.972 Base-Backbone interact. energy: 0.058 local terms energy: -159.921707 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 4.111 (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: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -506.877256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.877256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.896198 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.128 local terms energy: -120.231241 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -34.353 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -480.819868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.819868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.151315 (E_RNA) where: Base-Base interactions energy: -360.054 where: short stacking energy: -127.288 Base-Backbone interact. energy: -0.486 local terms energy: -121.611806 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -32.636 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -522.215529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.215529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.538187 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -134.246 Base-Backbone interact. energy: 3.215 local terms energy: -138.226212 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -517.081743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.081743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.957850 (E_RNA) where: Base-Base interactions energy: -389.623 where: short stacking energy: -146.830 Base-Backbone interact. energy: -0.507 local terms energy: -127.827564 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -39.710 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -399.450850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.450850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.519898 (E_RNA) where: Base-Base interactions energy: -297.038 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.719 local terms energy: -110.405479 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -348.502772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.502772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.038512 (E_RNA) where: Base-Base interactions energy: -246.410 where: short stacking energy: -85.647 Base-Backbone interact. energy: 0.019 local terms energy: -116.647201 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 14.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -601.873804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.478886 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.211 local terms energy: -171.335964 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -602.408540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971189 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.041 local terms energy: -162.626819 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -588.236195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.236195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410564 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.001 local terms energy: -157.419236 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -51.294 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: 121 Temperature: 1.050000 Total energy: -541.155819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.155819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846602 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -147.826 Base-Backbone interact. energy: 0.390 local terms energy: -140.369017 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -499.974008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.974008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.771083 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -130.143 Base-Backbone interact. energy: -0.136 local terms energy: -130.340331 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -522.433365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.433365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.052726 (E_RNA) where: Base-Base interactions energy: -387.815 where: short stacking energy: -147.160 Base-Backbone interact. energy: 0.603 local terms energy: -135.841614 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -39.101 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -469.251782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.251782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.715834 (E_RNA) where: Base-Base interactions energy: -347.917 where: short stacking energy: -123.425 Base-Backbone interact. energy: 1.117 local terms energy: -124.916313 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -518.974188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.884283 (E_RNA) where: Base-Base interactions energy: -387.541 where: short stacking energy: -140.818 Base-Backbone interact. energy: 4.256 local terms energy: -136.599942 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -411.725271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.725271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.762654 (E_RNA) where: Base-Base interactions energy: -322.205 where: short stacking energy: -107.537 Base-Backbone interact. energy: 3.961 local terms energy: -95.518179 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -10.384 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -356.160265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.160265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.634827 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -88.838 Base-Backbone interact. energy: 0.866 local terms energy: -112.841285 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -605.956584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.956584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.547604 (E_RNA) where: Base-Base interactions energy: -441.679 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -164.867313 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.000 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -592.786978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.786978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038895 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.122 local terms energy: -156.163186 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -584.047264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.047264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.541158 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.001 local terms energy: -149.888002 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -543.121875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.121875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.668633 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.907 local terms energy: -144.459228 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -40.816 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: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -545.780934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.780934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.507914 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -145.949 Base-Backbone interact. energy: 0.941 local terms energy: -145.249493 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -41.460 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: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -497.572690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.572690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.559503 (E_RNA) where: Base-Base interactions energy: -370.597 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.162 local terms energy: -128.800261 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 1.987 (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: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -501.136163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.136163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.967731 (E_RNA) where: Base-Base interactions energy: -378.128 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.660 local terms energy: -123.179768 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -476.094621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.094621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.134346 (E_RNA) where: Base-Base interactions energy: -356.661 where: short stacking energy: -120.322 Base-Backbone interact. energy: 6.548 local terms energy: -127.020884 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -27.679 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -410.300430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.300430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.484473 (E_RNA) where: Base-Base interactions energy: -288.167 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.078 local terms energy: -129.238549 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -352.810669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.810669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.948262 (E_RNA) where: Base-Base interactions energy: -268.936 where: short stacking energy: -96.911 Base-Backbone interact. energy: 6.169 local terms energy: -104.181189 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 14.138 (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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -592.320473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605642 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.293 local terms energy: -162.343648 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -596.650836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.650836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.861206 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.002 local terms energy: -163.352600 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.085 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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -599.796907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194093 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.001 local terms energy: -161.087764 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -549.940448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692430 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.051 local terms energy: -142.950866 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -41.362 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -535.579047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.367161 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -145.036 Base-Backbone interact. energy: -0.218 local terms energy: -138.605247 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.788 (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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -512.648978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.648978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.359665 (E_RNA) where: Base-Base interactions energy: -376.243 where: short stacking energy: -132.588 Base-Backbone interact. energy: -0.103 local terms energy: -138.014455 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -520.569140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.569140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.370896 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -140.164 Base-Backbone interact. energy: 0.647 local terms energy: -128.944827 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -37.919 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -464.577920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.577920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.009089 (E_RNA) where: Base-Base interactions energy: -351.081 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.668 local terms energy: -117.259868 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -32.314 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -410.669552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.669552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.226028 (E_RNA) where: Base-Base interactions energy: -313.929 where: short stacking energy: -111.131 Base-Backbone interact. energy: -0.634 local terms energy: -105.663406 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 9.556 (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: 123 Temperature: 1.350000 Total energy: -370.708809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.708809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.385702 (E_RNA) where: Base-Base interactions energy: -275.993 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.051 local terms energy: -108.341868 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 13.677 (S_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: 124 Temperature: 0.900000 Total energy: -604.305694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.305694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.567198 (E_RNA) where: Base-Base interactions energy: -436.883 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.560 local terms energy: -167.124138 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -52.339 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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -596.900811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.971023 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.006 local terms energy: -156.669069 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -596.392982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771656 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.002 local terms energy: -157.004262 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -52.836 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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -539.026562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674492 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -140.021 Base-Backbone interact. energy: 1.703 local terms energy: -152.073246 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -531.658090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.127291 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.773 local terms energy: -136.278571 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -36.700 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: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -492.191601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.191601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.735131 (E_RNA) where: Base-Base interactions energy: -367.539 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.208 local terms energy: -132.987682 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 8.544 (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: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -533.257982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.257982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.217163 (E_RNA) where: Base-Base interactions energy: -391.061 where: short stacking energy: -136.987 Base-Backbone interact. energy: 3.571 local terms energy: -146.727509 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -40.219 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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -471.844538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.844538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.427763 (E_RNA) where: Base-Base interactions energy: -349.303 where: short stacking energy: -117.105 Base-Backbone interact. energy: 2.012 local terms energy: -127.137492 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 2.583 (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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -418.465547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.465547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.594298 (E_RNA) where: Base-Base interactions energy: -312.047 where: short stacking energy: -104.868 Base-Backbone interact. energy: 3.508 local terms energy: -116.055739 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 6.129 (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: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -377.638039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.638039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.795987 (E_RNA) where: Base-Base interactions energy: -276.933 where: short stacking energy: -95.663 Base-Backbone interact. energy: 0.206 local terms energy: -116.069535 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 15.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -596.366638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.366638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.559392 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.001 local terms energy: -162.209604 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.759 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: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.076109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.237995 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.280 local terms energy: -169.187822 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -583.600232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.600232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862077 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.294 local terms energy: -156.058201 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -542.091255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.091255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.792493 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -146.713 Base-Backbone interact. energy: 3.238 local terms energy: -140.309743 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -40.854 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -521.826430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.826430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.191071 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.044 local terms energy: -132.772753 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -519.866940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.866940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.286093 (E_RNA) where: Base-Base interactions energy: -382.481 where: short stacking energy: -141.960 Base-Backbone interact. energy: -1.469 local terms energy: -138.336755 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -479.280773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.280773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.971586 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.440 local terms energy: -133.366262 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 8.691 (S_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: 125 Temperature: 1.250000 Total energy: -475.293107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.293107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.449297 (E_RNA) where: Base-Base interactions energy: -348.240 where: short stacking energy: -125.392 Base-Backbone interact. energy: 0.740 local terms energy: -128.949032 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -34.660 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: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -414.520154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.520154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.452585 (E_RNA) where: Base-Base interactions energy: -304.947 where: short stacking energy: -113.270 Base-Backbone interact. energy: 1.208 local terms energy: -116.713620 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -403.829661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.829661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.363639 (E_RNA) where: Base-Base interactions energy: -294.883 where: short stacking energy: -100.687 Base-Backbone interact. energy: 0.445 local terms energy: -115.925377 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -598.433105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175679 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.123 local terms energy: -159.831140 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.800 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: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -592.002222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.490637 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.002 local terms energy: -163.154192 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.096 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -546.524757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.524757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919475 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -146.730 Base-Backbone interact. energy: 1.849 local terms energy: -142.589466 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -40.779 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -593.447783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657879 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.001 local terms energy: -156.344461 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -51.397 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -525.736845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.736845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.940854 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -145.055 Base-Backbone interact. energy: 1.923 local terms energy: -134.757202 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -524.833783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.833783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.297609 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -141.082 Base-Backbone interact. energy: -1.633 local terms energy: -139.190700 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -482.117356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.117356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.372313 (E_RNA) where: Base-Base interactions energy: -377.486 where: short stacking energy: -136.025 Base-Backbone interact. energy: 5.751 local terms energy: -113.637788 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -478.681703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.681703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.685198 (E_RNA) where: Base-Base interactions energy: -351.278 where: short stacking energy: -123.619 Base-Backbone interact. energy: 1.513 local terms energy: -133.920283 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 5.003 (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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -408.886607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.886607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.533302 (E_RNA) where: Base-Base interactions energy: -303.356 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.752 local terms energy: -111.425478 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -397.309631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.309631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.670145 (E_RNA) where: Base-Base interactions energy: -302.139 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.018 local terms energy: -109.513698 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -600.465799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.465799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.713625 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.016 local terms energy: -162.249833 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -593.298557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.298557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382691 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.042 local terms energy: -168.955701 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -558.801133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.144722 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -152.607 Base-Backbone interact. energy: 4.074 local terms energy: -150.277456 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 2.344 (S_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: -573.562078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.562078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.935094 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.000 local terms energy: -157.633837 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -534.648870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.648870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813871 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -140.333 Base-Backbone interact. energy: 0.113 local terms energy: -142.624672 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -39.306 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -518.474170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.474170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.179950 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -142.169 Base-Backbone interact. energy: -0.907 local terms energy: -130.813424 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -35.603 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -472.947508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.947508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.093668 (E_RNA) where: Base-Base interactions energy: -355.192 where: short stacking energy: -126.498 Base-Backbone interact. energy: -0.379 local terms energy: -118.523189 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -33.215 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -435.617673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.617673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.449949 (E_RNA) where: Base-Base interactions energy: -318.419 where: short stacking energy: -108.407 Base-Backbone interact. energy: -0.312 local terms energy: -122.729703 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -475.297569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.297569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.886585 (E_RNA) where: Base-Base interactions energy: -361.616 where: short stacking energy: -130.800 Base-Backbone interact. energy: -1.116 local terms energy: -115.154483 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 2.589 (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: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -411.157626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.157626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.459982 (E_RNA) where: Base-Base interactions energy: -309.509 where: short stacking energy: -95.420 Base-Backbone interact. energy: -0.194 local terms energy: -106.757671 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 5.302 (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: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -598.039393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.039393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.061885 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.042 local terms energy: -161.749319 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -589.827758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076448 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.575 local terms energy: -155.717461 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.554 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -583.710867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.710867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093060 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -157.621 Base-Backbone interact. energy: 0.551 local terms energy: -159.469877 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -557.107798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.107798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.942047 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -153.151 Base-Backbone interact. energy: 11.215 local terms energy: -158.090003 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -522.562887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.562887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167158 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -147.056 Base-Backbone interact. energy: 0.620 local terms energy: -132.785791 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -511.112491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.112491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.662970 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -141.149 Base-Backbone interact. energy: -2.354 local terms energy: -127.687172 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -471.570428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.570428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.858793 (E_RNA) where: Base-Base interactions energy: -345.150 where: short stacking energy: -122.661 Base-Backbone interact. energy: 0.093 local terms energy: -130.801805 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -424.401972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.401972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.464625 (E_RNA) where: Base-Base interactions energy: -320.681 where: short stacking energy: -112.355 Base-Backbone interact. energy: 1.384 local terms energy: -110.267802 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -479.362825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.362825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.267966 (E_RNA) where: Base-Base interactions energy: -352.088 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.411 local terms energy: -130.769070 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -406.541522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.541522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.641762 (E_RNA) where: Base-Base interactions energy: -305.943 where: short stacking energy: -107.173 Base-Backbone interact. energy: 0.231 local terms energy: -110.929565 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 10.100 (S_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: 129 Temperature: 0.900000 Total energy: -597.382599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.631060 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.239 local terms energy: -155.668955 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.193 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: 129 Temperature: 0.950000 Total energy: -588.260136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.260136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.623588 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.001 local terms energy: -159.460931 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -594.453196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.510779 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.000 local terms energy: -158.963741 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -49.975 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -531.640326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.640326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.049862 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.333 local terms energy: -143.646667 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 2.410 (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: 129 Temperature: 1.100000 Total energy: -525.041733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.041733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.629115 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -140.833 Base-Backbone interact. energy: 2.900 local terms energy: -139.188524 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -515.270205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.270205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.836186 (E_RNA) where: Base-Base interactions energy: -386.811 where: short stacking energy: -137.675 Base-Backbone interact. energy: 2.690 local terms energy: -133.239845 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -477.818558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.818558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.503126 (E_RNA) where: Base-Base interactions energy: -359.181 where: short stacking energy: -127.701 Base-Backbone interact. energy: 5.403 local terms energy: -129.725511 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 5.685 (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: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -489.153336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.153336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.033462 (E_RNA) where: Base-Base interactions energy: -357.414 where: short stacking energy: -138.735 Base-Backbone interact. energy: -0.349 local terms energy: -136.270862 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -400.198352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.198352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.783843 (E_RNA) where: Base-Base interactions energy: -297.793 where: short stacking energy: -101.937 Base-Backbone interact. energy: 7.677 local terms energy: -112.740256 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -421.801339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.801339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.536209 (E_RNA) where: Base-Base interactions energy: -307.360 where: short stacking energy: -113.284 Base-Backbone interact. energy: 1.791 local terms energy: -121.967071 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -600.422083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758654 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.262 local terms energy: -161.332391 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -602.694117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.694117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.986243 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.002 local terms energy: -169.730340 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -51.799 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -547.452123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631974 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -151.170 Base-Backbone interact. energy: 2.321 local terms energy: -157.731224 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -572.476286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.476286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810967 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.004 local terms energy: -155.049593 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -542.483305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.483305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.642540 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -153.242 Base-Backbone interact. energy: 2.086 local terms energy: -134.804424 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 1.159 (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: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -527.181471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.181471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.379449 (E_RNA) where: Base-Base interactions energy: -386.297 where: short stacking energy: -145.853 Base-Backbone interact. energy: 4.074 local terms energy: -146.156978 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -511.405745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.405745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.701993 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -136.706 Base-Backbone interact. energy: 3.138 local terms energy: -144.070356 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -463.568429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.568429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.681205 (E_RNA) where: Base-Base interactions energy: -343.695 where: short stacking energy: -124.245 Base-Backbone interact. energy: 7.597 local terms energy: -132.583072 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -429.151324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.151324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.271591 (E_RNA) where: Base-Base interactions energy: -326.244 where: short stacking energy: -124.543 Base-Backbone interact. energy: 6.713 local terms energy: -116.740266 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 7.120 (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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -379.172604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.172604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.015957 (E_RNA) where: Base-Base interactions energy: -293.638 where: short stacking energy: -102.903 Base-Backbone interact. energy: 3.960 local terms energy: -96.338664 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -610.240265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.240265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.366519 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.004 local terms energy: -175.806688 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -51.401 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -596.507831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857820 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.000 local terms energy: -157.549147 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -554.499162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.499162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.959927 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.321 local terms energy: -151.791911 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -556.448680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752952 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.509 local terms energy: -149.834184 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -42.764 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -569.379451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581834 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.007 local terms energy: -153.170118 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.413 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -533.407757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.407757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117852 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -135.921 Base-Backbone interact. energy: 0.383 local terms energy: -152.729443 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -515.440308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.719075 (E_RNA) where: Base-Base interactions energy: -365.862 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.319 local terms energy: -151.538054 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -449.490422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.490422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.531011 (E_RNA) where: Base-Base interactions energy: -341.968 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.222 local terms energy: -112.340605 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 5.041 (S_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: 131 Temperature: 1.300000 Total energy: -468.698174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.698174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.538915 (E_RNA) where: Base-Base interactions energy: -347.019 where: short stacking energy: -123.587 Base-Backbone interact. energy: 0.094 local terms energy: -123.613651 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -33.656 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -394.619667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.619667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.854904 (E_RNA) where: Base-Base interactions energy: -299.771 where: short stacking energy: -105.098 Base-Backbone interact. energy: 2.099 local terms energy: -102.183032 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -603.978100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594280 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.044 local terms energy: -175.079993 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.377 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: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -590.154554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.154554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758576 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -167.010 Base-Backbone interact. energy: 1.066 local terms energy: -163.399771 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.142 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: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -564.353484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.902123 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -150.001 Base-Backbone interact. energy: 1.673 local terms energy: -146.188816 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -42.420 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -531.051744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.051744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.456208 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.712 local terms energy: -143.806898 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -521.835707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.835707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.978053 (E_RNA) where: Base-Base interactions energy: -384.322 where: short stacking energy: -132.964 Base-Backbone interact. energy: -1.742 local terms energy: -136.913489 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -566.761330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.761330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.347340 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.029 local terms energy: -150.606695 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.579 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: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -525.674955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.674955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.156795 (E_RNA) where: Base-Base interactions energy: -384.995 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.182 local terms energy: -140.979580 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -430.475126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.475126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.625260 (E_RNA) where: Base-Base interactions energy: -321.033 where: short stacking energy: -112.701 Base-Backbone interact. energy: 2.482 local terms energy: -119.073681 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -470.184675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.184675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.662911 (E_RNA) where: Base-Base interactions energy: -350.288 where: short stacking energy: -124.318 Base-Backbone interact. energy: 3.754 local terms energy: -126.528689 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -393.483185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.483185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.275455 (E_RNA) where: Base-Base interactions energy: -289.176 where: short stacking energy: -103.160 Base-Backbone interact. energy: -1.027 local terms energy: -115.073125 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 11.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -606.877021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.943249 (E_RNA) where: Base-Base interactions energy: -443.214 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -163.728441 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.054 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: 133 Temperature: 0.950000 Total energy: -598.559572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.628006 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.072 local terms energy: -168.849975 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -567.642247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034234 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -150.918 Base-Backbone interact. energy: 3.789 local terms energy: -156.289765 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -537.881816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.881816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.348489 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -139.123 Base-Backbone interact. energy: 1.106 local terms energy: -149.780397 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -515.610092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.610092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.698238 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -142.684 Base-Backbone interact. energy: 3.002 local terms energy: -133.564682 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 1.088 (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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -508.842707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.842707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.465379 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -132.641 Base-Backbone interact. energy: 2.148 local terms energy: -137.023854 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -36.458 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -550.466410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.466410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.618995 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.001 local terms energy: -139.203337 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -491.089664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.089664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.427193 (E_RNA) where: Base-Base interactions energy: -347.297 where: short stacking energy: -118.551 Base-Backbone interact. energy: -0.900 local terms energy: -144.230207 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 1.338 (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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -437.205456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.205456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.461292 (E_RNA) where: Base-Base interactions energy: -339.858 where: short stacking energy: -120.961 Base-Backbone interact. energy: 1.163 local terms energy: -109.765724 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 11.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -383.906529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.906529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.566723 (E_RNA) where: Base-Base interactions energy: -280.484 where: short stacking energy: -102.721 Base-Backbone interact. energy: 0.193 local terms energy: -111.275441 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 7.660 (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: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -604.264573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.264573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336840 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.043 local terms energy: -168.577418 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -604.444628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.444628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.725077 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.000 local terms energy: -167.437481 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -536.500295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.500295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960073 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -141.377 Base-Backbone interact. energy: -1.652 local terms energy: -139.694694 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -550.973510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.973510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.670711 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -153.347 Base-Backbone interact. energy: 3.596 local terms energy: -144.191820 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -42.945 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: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -526.659962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.650135 (E_RNA) where: Base-Base interactions energy: -388.723 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.806 local terms energy: -140.570368 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -509.638412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.638412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.417447 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -135.745 Base-Backbone interact. energy: 1.499 local terms energy: -136.678214 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -517.344312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.344312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.651063 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -140.117 Base-Backbone interact. energy: 6.212 local terms energy: -137.890587 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -553.305424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158654 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.092 local terms energy: -146.414152 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -414.683010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.683010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.440295 (E_RNA) where: Base-Base interactions energy: -302.874 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.058 local terms energy: -120.508808 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 8.757 (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: 134 Temperature: 1.350000 Total energy: -406.924966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.924966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.565501 (E_RNA) where: Base-Base interactions energy: -293.320 where: short stacking energy: -101.125 Base-Backbone interact. energy: 0.064 local terms energy: -121.396992 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -597.732969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168354 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.003 local terms energy: -164.418479 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -592.502059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080319 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.456 local terms energy: -168.439011 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.316 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -544.634939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.950664 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.250 local terms energy: -137.575798 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -37.635 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -538.530900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491590 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.462 local terms energy: -141.359225 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -535.482433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.084177 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -148.173 Base-Backbone interact. energy: 0.250 local terms energy: -142.278880 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -43.247 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: 135 Temperature: 1.150000 Total energy: -507.336464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.736145 (E_RNA) where: Base-Base interactions energy: -363.300 where: short stacking energy: -132.011 Base-Backbone interact. energy: 0.313 local terms energy: -153.408227 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -500.477308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.477308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.804979 (E_RNA) where: Base-Base interactions energy: -360.202 where: short stacking energy: -132.205 Base-Backbone interact. energy: 0.823 local terms energy: -143.425415 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -547.988371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957519 (E_RNA) where: Base-Base interactions energy: -404.226 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.576 local terms energy: -144.155631 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -50.178 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: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -398.596977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.596977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.070532 (E_RNA) where: Base-Base interactions energy: -309.465 where: short stacking energy: -114.803 Base-Backbone interact. energy: 7.720 local terms energy: -110.324934 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 13.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -410.058676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.058676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.293257 (E_RNA) where: Base-Base interactions energy: -299.680 where: short stacking energy: -108.155 Base-Backbone interact. energy: 0.708 local terms energy: -117.924018 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -602.821624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.821624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102303 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.003 local terms energy: -164.943550 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -598.949638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.949638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.423050 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.167 local terms energy: -157.388467 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.890 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -543.613704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.613704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.311059 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -145.541 Base-Backbone interact. energy: -1.229 local terms energy: -148.695894 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -529.202680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.202680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.719171 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.933 local terms energy: -136.189127 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -557.981427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.981427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.240947 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -148.223 Base-Backbone interact. energy: 0.999 local terms energy: -142.975546 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.153 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -524.369735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.369735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382325 (E_RNA) where: Base-Base interactions energy: -389.570 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.613 local terms energy: -136.388342 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -558.139166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.476143 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.002 local terms energy: -139.487119 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.866 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: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -500.661876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.661876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.792713 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -128.309 Base-Backbone interact. energy: -0.565 local terms energy: -134.137620 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -37.373 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -407.055501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.055501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.579034 (E_RNA) where: Base-Base interactions energy: -295.634 where: short stacking energy: -97.183 Base-Backbone interact. energy: 1.637 local terms energy: -121.682670 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -392.462354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.462354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.823430 (E_RNA) where: Base-Base interactions energy: -297.712 where: short stacking energy: -97.781 Base-Backbone interact. energy: 4.312 local terms energy: -109.423775 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -600.437876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.572321 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.123 local terms energy: -164.049927 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -51.403 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -605.096928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.096928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.878488 (E_RNA) where: Base-Base interactions energy: -431.125 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.333 local terms energy: -174.420544 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -48.851 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: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -543.171387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.171387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.147934 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -151.614 Base-Backbone interact. energy: 3.031 local terms energy: -140.866893 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -550.776225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.776225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119268 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -145.305 Base-Backbone interact. energy: 2.425 local terms energy: -139.773118 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -527.675674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.675674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.336561 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -147.784 Base-Backbone interact. energy: 2.052 local terms energy: -138.750443 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -557.969204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.969204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.196795 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.344 local terms energy: -144.558240 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -48.518 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -510.845764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.845764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.804530 (E_RNA) where: Base-Base interactions energy: -384.945 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.853 local terms energy: -126.006106 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -35.960 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -408.463109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.463109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.276750 (E_RNA) where: Base-Base interactions energy: -312.131 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.015 local terms energy: -106.852418 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -480.638587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.638587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.218681 (E_RNA) where: Base-Base interactions energy: -361.603 where: short stacking energy: -128.660 Base-Backbone interact. energy: -0.515 local terms energy: -120.100565 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -38.728 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -384.106337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.106337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.930989 (E_RNA) where: Base-Base interactions energy: -282.471 where: short stacking energy: -99.209 Base-Backbone interact. energy: 0.066 local terms energy: -111.525944 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -603.785155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.785155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.260205 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.000 local terms energy: -169.253945 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -596.105723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318565 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.001 local terms energy: -167.034694 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -544.849452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.849452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.713215 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.958 local terms energy: -143.422325 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -536.001592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.001592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.744789 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -144.269 Base-Backbone interact. energy: -1.768 local terms energy: -147.284753 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -562.361998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.361998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.570790 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.006 local terms energy: -146.511410 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.781 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -511.237863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.398698 (E_RNA) where: Base-Base interactions energy: -367.860 where: short stacking energy: -132.904 Base-Backbone interact. energy: -2.059 local terms energy: -143.479869 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -507.564578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.564578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.592535 (E_RNA) where: Base-Base interactions energy: -378.880 where: short stacking energy: -143.648 Base-Backbone interact. energy: 0.472 local terms energy: -130.184093 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -37.092 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: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -416.769979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.769979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.963593 (E_RNA) where: Base-Base interactions energy: -315.137 where: short stacking energy: -106.627 Base-Backbone interact. energy: 7.101 local terms energy: -114.289152 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -486.346468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.346468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.579387 (E_RNA) where: Base-Base interactions energy: -350.085 where: short stacking energy: -132.936 Base-Backbone interact. energy: -0.462 local terms energy: -139.032645 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -402.881054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.881054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.936690 (E_RNA) where: Base-Base interactions energy: -307.639 where: short stacking energy: -105.952 Base-Backbone interact. energy: 4.153 local terms energy: -110.450563 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 11.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -610.648838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.648838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759968 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.014 local terms energy: -166.467019 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -597.435400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851524 (E_RNA) where: Base-Base interactions energy: -434.245 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.002 local terms energy: -163.922228 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -545.717663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.717663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.073126 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.939 local terms energy: -146.440092 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -571.094522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.261448 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.287 local terms energy: -150.727373 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -528.488855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.488855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.526680 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -136.015 Base-Backbone interact. energy: 0.179 local terms energy: -143.547762 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -514.362090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.362090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.786723 (E_RNA) where: Base-Base interactions energy: -378.431 where: short stacking energy: -137.051 Base-Backbone interact. energy: -0.271 local terms energy: -137.085557 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 1.425 (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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -514.152590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.152590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.419589 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.242 local terms energy: -134.345752 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -492.633629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.633629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.020922 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -131.730 Base-Backbone interact. energy: 1.240 local terms energy: -138.937315 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 3.387 (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: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -389.894907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.894907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.614316 (E_RNA) where: Base-Base interactions energy: -305.101 where: short stacking energy: -113.918 Base-Backbone interact. energy: 2.969 local terms energy: -95.164948 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -403.418213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.418213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.580294 (E_RNA) where: Base-Base interactions energy: -291.573 where: short stacking energy: -104.220 Base-Backbone interact. energy: 6.263 local terms energy: -126.418800 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -603.159900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.159900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.419821 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.156 local terms energy: -157.980824 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -598.020051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.362546 (E_RNA) where: Base-Base interactions energy: -442.231 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.052 local terms energy: -158.120420 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -581.154465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.154465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.205668 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.001 local terms energy: -154.048757 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.933 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -543.993992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427856 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -145.668 Base-Backbone interact. energy: 1.124 local terms energy: -135.160411 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -36.998 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: 140 Temperature: 1.100000 Total energy: -526.052717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.052717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.597940 (E_RNA) where: Base-Base interactions energy: -386.151 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.009 local terms energy: -143.696060 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -509.737379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.737379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.265801 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -146.314 Base-Backbone interact. energy: -1.037 local terms energy: -118.058784 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 1.528 (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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -510.506981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.506981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.408870 (E_RNA) where: Base-Base interactions energy: -381.103 where: short stacking energy: -142.228 Base-Backbone interact. energy: 0.802 local terms energy: -131.107137 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -39.718 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -513.906335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.906335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.779491 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -131.541 Base-Backbone interact. energy: 0.891 local terms energy: -140.510117 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -415.756838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.756838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.639530 (E_RNA) where: Base-Base interactions energy: -315.057 where: short stacking energy: -108.408 Base-Backbone interact. energy: 1.773 local terms energy: -111.523461 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -366.226090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.226090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.603913 (E_RNA) where: Base-Base interactions energy: -272.904 where: short stacking energy: -99.957 Base-Backbone interact. energy: 1.473 local terms energy: -109.173484 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 14.378 (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: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -596.135891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327195 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.000 local terms energy: -154.075840 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -592.730375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.921097 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.002 local terms energy: -153.967083 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -584.400870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.400870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616223 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.000 local terms energy: -159.790040 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -538.522907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.010393 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -142.442 Base-Backbone interact. energy: 2.198 local terms energy: -134.245773 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -531.808389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.808389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.403244 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -143.021 Base-Backbone interact. energy: -1.891 local terms energy: -142.829123 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -520.468811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.468811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.529664 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -141.653 Base-Backbone interact. energy: 0.434 local terms energy: -138.827379 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -39.633 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: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -503.735446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.735446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.567832 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -129.476 Base-Backbone interact. energy: -0.744 local terms energy: -135.867167 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -502.876656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.876656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.188515 (E_RNA) where: Base-Base interactions energy: -380.310 where: short stacking energy: -142.479 Base-Backbone interact. energy: 0.325 local terms energy: -126.203895 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 3.312 (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: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -423.688809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.012431 (E_RNA) where: Base-Base interactions energy: -328.867 where: short stacking energy: -117.436 Base-Backbone interact. energy: -0.324 local terms energy: -105.821345 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 11.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -413.905895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.905895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.651044 (E_RNA) where: Base-Base interactions energy: -302.188 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.592 local terms energy: -116.870936 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -599.709678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.150014 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.213 local terms energy: -167.619399 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -599.181304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.181304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.253965 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.000 local terms energy: -161.702850 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -591.886056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.886056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990329 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.001 local terms energy: -159.399685 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.248 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -548.864836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.141395 (E_RNA) where: Base-Base interactions energy: -405.144 where: short stacking energy: -141.353 Base-Backbone interact. energy: -1.822 local terms energy: -142.175586 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -39.058 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: 142 Temperature: 1.100000 Total energy: -545.804802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.804802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.401541 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -148.681 Base-Backbone interact. energy: -2.867 local terms energy: -144.406620 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -524.140599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.140599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.445204 (E_RNA) where: Base-Base interactions energy: -373.784 where: short stacking energy: -138.662 Base-Backbone interact. energy: 0.163 local terms energy: -151.824245 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -516.862263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.862263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.411956 (E_RNA) where: Base-Base interactions energy: -384.361 where: short stacking energy: -134.832 Base-Backbone interact. energy: -1.254 local terms energy: -131.797722 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -37.873 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: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -499.919852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.919852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.235924 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -135.175 Base-Backbone interact. energy: 1.084 local terms energy: -129.438974 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 2.316 (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: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -412.393809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.393809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.456525 (E_RNA) where: Base-Base interactions energy: -300.870 where: short stacking energy: -108.293 Base-Backbone interact. energy: 0.829 local terms energy: -119.415503 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -30.199 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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -409.121699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.121699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.273604 (E_RNA) where: Base-Base interactions energy: -313.476 where: short stacking energy: -108.834 Base-Backbone interact. energy: 1.425 local terms energy: -108.222503 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 11.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -599.191455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.191455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.531661 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.003 local terms energy: -160.113361 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -595.319578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.319578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380348 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.001 local terms energy: -170.353858 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -581.436071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.436071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703976 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.213 local terms energy: -156.969741 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -548.229164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.229164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743237 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -147.230 Base-Backbone interact. energy: 0.471 local terms energy: -144.655238 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -531.357478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.665348 (E_RNA) where: Base-Base interactions energy: -387.181 where: short stacking energy: -140.441 Base-Backbone interact. energy: 1.005 local terms energy: -147.139971 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -526.416694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.416694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.178394 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -142.745 Base-Backbone interact. energy: -0.385 local terms energy: -136.686669 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -38.021 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -516.544284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.544284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.755297 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -139.061 Base-Backbone interact. energy: 2.567 local terms energy: -140.437722 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -416.373340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.373340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.710351 (E_RNA) where: Base-Base interactions energy: -327.663 where: short stacking energy: -119.608 Base-Backbone interact. energy: 1.310 local terms energy: -101.357252 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -483.617878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.617878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.231195 (E_RNA) where: Base-Base interactions energy: -355.264 where: short stacking energy: -132.567 Base-Backbone interact. energy: 0.786 local terms energy: -130.753251 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -443.244626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.244626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.804636 (E_RNA) where: Base-Base interactions energy: -339.760 where: short stacking energy: -134.042 Base-Backbone interact. energy: -0.085 local terms energy: -106.959555 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -606.618957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.618957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017357 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.000 local terms energy: -171.685668 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -600.964836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.108368 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.041 local terms energy: -168.371484 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -588.168300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.168300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499414 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.001 local terms energy: -153.281360 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -53.097 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: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -535.128073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.123643 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.808 local terms energy: -147.461549 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -40.404 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -536.336084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.336084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.762896 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -147.898 Base-Backbone interact. energy: 1.541 local terms energy: -141.052067 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -530.902985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.902985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.196709 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.303 local terms energy: -134.416963 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -515.493897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.493897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.412457 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -141.376 Base-Backbone interact. energy: -1.921 local terms energy: -118.771457 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -36.750 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -411.041952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.041952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.636797 (E_RNA) where: Base-Base interactions energy: -318.647 where: short stacking energy: -107.392 Base-Backbone interact. energy: 0.931 local terms energy: -102.920882 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 9.595 (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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -485.488476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.488476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.786175 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -127.342 Base-Backbone interact. energy: 1.171 local terms energy: -126.171673 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -443.073926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.073926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.034449 (E_RNA) where: Base-Base interactions energy: -333.628 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.130 local terms energy: -121.275970 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 11.961 (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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -606.835440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.835440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017411 (E_RNA) where: Base-Base interactions energy: -439.042 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.040 local terms energy: -167.935396 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.455 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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -598.894547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.894547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219374 (E_RNA) where: Base-Base interactions energy: -427.103 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.001 local terms energy: -172.115900 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -50.063 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -590.585431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816596 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.003 local terms energy: -159.077645 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -545.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.696706 (E_RNA) where: Base-Base interactions energy: -401.440 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.123 local terms energy: -145.134277 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 1.480 (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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -530.615536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.615536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.900276 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -140.809 Base-Backbone interact. energy: -1.074 local terms energy: -146.636866 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 3.285 (S_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: 145 Temperature: 1.150000 Total energy: -528.050538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.082918 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.341 local terms energy: -143.241930 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -520.370674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.370674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.174988 (E_RNA) where: Base-Base interactions energy: -390.757 where: short stacking energy: -142.675 Base-Backbone interact. energy: 2.401 local terms energy: -136.819243 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -485.097959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.097959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.731232 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -138.086 Base-Backbone interact. energy: -0.734 local terms energy: -112.433313 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -409.205397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.205397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.698670 (E_RNA) where: Base-Base interactions energy: -312.789 where: short stacking energy: -115.005 Base-Backbone interact. energy: 0.042 local terms energy: -104.951504 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 8.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -444.053642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.053642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.129670 (E_RNA) where: Base-Base interactions energy: -331.680 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.850 local terms energy: -118.797943 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -600.092283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.301887 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.041 local terms energy: -170.538811 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -597.755309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.816640 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -158.789 Base-Backbone interact. energy: 1.109 local terms energy: -172.266342 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -586.446666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764956 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.071 local terms energy: -154.096225 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -51.440 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -544.190833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.190833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.836253 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.625 local terms energy: -138.102664 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -41.440 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: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -530.415875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.786622 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -140.776 Base-Backbone interact. energy: -0.104 local terms energy: -143.151502 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 1.371 (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: 146 Temperature: 1.150000 Total energy: -536.341310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.341310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782098 (E_RNA) where: Base-Base interactions energy: -392.618 where: short stacking energy: -141.592 Base-Backbone interact. energy: 3.092 local terms energy: -147.607387 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -512.244940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.244940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.635808 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -127.144 Base-Backbone interact. energy: -0.687 local terms energy: -139.847235 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -38.333 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: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -496.396955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.396955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.867188 (E_RNA) where: Base-Base interactions energy: -367.672 where: short stacking energy: -139.521 Base-Backbone interact. energy: 0.270 local terms energy: -131.465666 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -457.131679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.131679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.808371 (E_RNA) where: Base-Base interactions energy: -344.649 where: short stacking energy: -124.822 Base-Backbone interact. energy: -0.541 local terms energy: -114.618367 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -437.807872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.807872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.093667 (E_RNA) where: Base-Base interactions energy: -328.761 where: short stacking energy: -105.629 Base-Backbone interact. energy: 0.788 local terms energy: -115.913196 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -600.748396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.748396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046139 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.000 local terms energy: -164.898706 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -51.421 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -591.686070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951284 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.006 local terms energy: -165.710532 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -589.330711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.932805 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.000 local terms energy: -161.746054 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.652 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -553.664508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.664508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.404826 (E_RNA) where: Base-Base interactions energy: -401.870 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.092 local terms energy: -152.442556 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -518.770006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.770006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.731015 (E_RNA) where: Base-Base interactions energy: -380.921 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.575 local terms energy: -140.576723 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -525.309653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.309653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.512237 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -145.227 Base-Backbone interact. energy: 1.995 local terms energy: -140.313875 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 1.203 (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: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -513.573589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.573589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.374365 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -142.251 Base-Backbone interact. energy: -0.068 local terms energy: -132.447059 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 5.801 (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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -504.608066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.608066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.680827 (E_RNA) where: Base-Base interactions energy: -377.765 where: short stacking energy: -134.689 Base-Backbone interact. energy: 3.656 local terms energy: -136.571794 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -484.519491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.519491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.283840 (E_RNA) where: Base-Base interactions energy: -362.927 where: short stacking energy: -132.911 Base-Backbone interact. energy: 2.431 local terms energy: -125.787326 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -400.766465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.766465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.860261 (E_RNA) where: Base-Base interactions energy: -301.768 where: short stacking energy: -103.608 Base-Backbone interact. energy: -1.034 local terms energy: -103.271814 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 5.094 (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: 148 Temperature: 0.900000 Total energy: -601.097349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394507 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.043 local terms energy: -162.084900 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -588.472162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004757 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.001 local terms energy: -158.281392 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.394 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.187459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.187459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337625 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.001 local terms energy: -152.078335 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -535.086072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.225884 (E_RNA) where: Base-Base interactions energy: -397.610 where: short stacking energy: -144.382 Base-Backbone interact. energy: 0.973 local terms energy: -139.588447 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -532.609325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.609325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.399418 (E_RNA) where: Base-Base interactions energy: -388.478 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.615 local terms energy: -144.306659 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -39.937 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: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -515.103530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.103530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.826190 (E_RNA) where: Base-Base interactions energy: -377.494 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.727 local terms energy: -137.605454 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -506.116678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.116678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.652029 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -122.962 Base-Backbone interact. energy: -1.186 local terms energy: -142.253303 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -38.864 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -508.365212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.365212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.094785 (E_RNA) where: Base-Base interactions energy: -367.065 where: short stacking energy: -135.472 Base-Backbone interact. energy: -1.525 local terms energy: -140.504488 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -466.600189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.600189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.297890 (E_RNA) where: Base-Base interactions energy: -357.926 where: short stacking energy: -127.228 Base-Backbone interact. energy: 1.064 local terms energy: -115.435650 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -393.328321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.328321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.864578 (E_RNA) where: Base-Base interactions energy: -289.259 where: short stacking energy: -102.866 Base-Backbone interact. energy: -0.495 local terms energy: -109.159487 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -606.421409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.977930 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.041 local terms energy: -166.595186 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -52.312 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -596.484669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.484669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.645618 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.001 local terms energy: -163.263970 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -590.195065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.466565 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.001 local terms energy: -164.641784 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -540.806569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.672100 (E_RNA) where: Base-Base interactions energy: -395.156 where: short stacking energy: -145.687 Base-Backbone interact. energy: 0.369 local terms energy: -146.884814 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -39.126 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -530.187700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.187700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.506435 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -139.885 Base-Backbone interact. energy: -0.672 local terms energy: -150.139649 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -508.228894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.228894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.554814 (E_RNA) where: Base-Base interactions energy: -376.567 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.179 local terms energy: -132.808163 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 1.326 (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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -521.822141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.822141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.748163 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -139.804 Base-Backbone interact. energy: 1.212 local terms energy: -139.016510 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -469.865091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.865091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.872403 (E_RNA) where: Base-Base interactions energy: -357.055 where: short stacking energy: -119.046 Base-Backbone interact. energy: 1.806 local terms energy: -115.623718 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -488.563852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.563852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.988791 (E_RNA) where: Base-Base interactions energy: -373.934 where: short stacking energy: -139.709 Base-Backbone interact. energy: -1.022 local terms energy: -117.033206 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -401.886891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.886891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.359350 (E_RNA) where: Base-Base interactions energy: -293.015 where: short stacking energy: -103.362 Base-Backbone interact. energy: -0.310 local terms energy: -115.034984 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -602.644166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.670337 (E_RNA) where: Base-Base interactions energy: -444.263 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.000 local terms energy: -159.449698 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -597.088217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.088217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.254157 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.576 local terms energy: -158.112240 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -547.610440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.610440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.761590 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -143.714 Base-Backbone interact. energy: -0.508 local terms energy: -152.028089 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -577.260351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.260351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.846837 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.004 local terms energy: -156.683708 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -536.418355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.216545 (E_RNA) where: Base-Base interactions energy: -399.317 where: short stacking energy: -151.296 Base-Backbone interact. energy: 4.186 local terms energy: -142.085322 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -38.043 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -515.091171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.091171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.300153 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.859 local terms energy: -141.024920 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -492.641802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.641802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030560 (E_RNA) where: Base-Base interactions energy: -365.904 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.312 local terms energy: -127.814379 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -35.667 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -494.102794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.102794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.505652 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.113 local terms energy: -131.553579 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -488.983993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.983993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.755254 (E_RNA) where: Base-Base interactions energy: -357.595 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.735 local terms energy: -133.425782 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -40.413 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -417.806867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.806867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.129540 (E_RNA) where: Base-Base interactions energy: -313.289 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.481 local terms energy: -109.359592 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 5.323 (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: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -589.179258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.179258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406794 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.002 local terms energy: -152.575498 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -593.184787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.184787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202992 (E_RNA) where: Base-Base interactions energy: -440.180 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.001 local terms energy: -153.021896 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -545.785372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.785372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.194926 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -147.204 Base-Backbone interact. energy: -1.696 local terms energy: -142.627531 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -39.638 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -593.826163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.826163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121446 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.004 local terms energy: -163.117970 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -534.704504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.704504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.263993 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -142.314 Base-Backbone interact. energy: 0.641 local terms energy: -138.132630 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -39.278 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -512.346054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.346054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.039943 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -139.084 Base-Backbone interact. energy: -2.084 local terms energy: -128.057379 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -39.904 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: 151 Temperature: 1.200000 Total energy: -507.208395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.208395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.750834 (E_RNA) where: Base-Base interactions energy: -368.684 where: short stacking energy: -140.129 Base-Backbone interact. energy: 0.159 local terms energy: -142.225229 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -490.956019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.956019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.749330 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -126.534 Base-Backbone interact. energy: 1.160 local terms energy: -128.974402 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -475.312067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.312067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.163067 (E_RNA) where: Base-Base interactions energy: -352.575 where: short stacking energy: -124.026 Base-Backbone interact. energy: -0.722 local terms energy: -126.866002 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -372.463793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.463793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.096695 (E_RNA) where: Base-Base interactions energy: -281.076 where: short stacking energy: -97.503 Base-Backbone interact. energy: 0.569 local terms energy: -100.590333 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -599.853413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086492 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.122 local terms energy: -153.215357 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -592.818417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.321031 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.001 local terms energy: -167.690174 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -589.197419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443373 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.002 local terms energy: -148.895303 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -545.280826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139193 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -147.214 Base-Backbone interact. energy: 3.100 local terms energy: -156.012647 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -533.038607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.038607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.419699 (E_RNA) where: Base-Base interactions energy: -397.306 where: short stacking energy: -145.370 Base-Backbone interact. energy: 0.236 local terms energy: -137.350464 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -533.372318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.372318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793559 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -144.061 Base-Backbone interact. energy: 0.789 local terms energy: -139.816232 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -37.895 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -501.442118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.442118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.672313 (E_RNA) where: Base-Base interactions energy: -371.138 where: short stacking energy: -134.147 Base-Backbone interact. energy: 0.110 local terms energy: -133.643974 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -500.933822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.933822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.313005 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.178 local terms energy: -127.264838 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -485.071340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.071340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.044484 (E_RNA) where: Base-Base interactions energy: -365.339 where: short stacking energy: -136.119 Base-Backbone interact. energy: -0.247 local terms energy: -120.458356 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -390.926319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.926319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.253003 (E_RNA) where: Base-Base interactions energy: -283.895 where: short stacking energy: -90.790 Base-Backbone interact. energy: 3.355 local terms energy: -118.896197 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -602.814246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.814246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.310884 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.001 local terms energy: -169.967315 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -51.017 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -601.679265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.758285 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.004 local terms energy: -168.635152 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -585.094142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.799990 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.004 local terms energy: -158.294240 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -541.793932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.793932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.831339 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -143.050 Base-Backbone interact. energy: 1.036 local terms energy: -146.829933 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -522.817455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.817455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.814553 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -136.818 Base-Backbone interact. energy: -0.986 local terms energy: -145.047783 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.997 (S_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: 153 Temperature: 1.150000 Total energy: -513.654144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.654144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.027185 (E_RNA) where: Base-Base interactions energy: -380.685 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.404 local terms energy: -138.938793 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -508.379301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.379301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.558650 (E_RNA) where: Base-Base interactions energy: -380.955 where: short stacking energy: -136.836 Base-Backbone interact. energy: -0.261 local terms energy: -128.342435 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -505.943409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.943409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.957767 (E_RNA) where: Base-Base interactions energy: -374.803 where: short stacking energy: -138.813 Base-Backbone interact. energy: -1.018 local terms energy: -132.136957 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -476.473440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.473440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.162267 (E_RNA) where: Base-Base interactions energy: -362.220 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.563 local terms energy: -117.379161 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -389.326509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.326509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.327674 (E_RNA) where: Base-Base interactions energy: -301.632 where: short stacking energy: -111.316 Base-Backbone interact. energy: 2.979 local terms energy: -106.469275 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 15.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -607.793436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.793436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391540 (E_RNA) where: Base-Base interactions energy: -440.224 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.000 local terms energy: -168.166860 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -51.613 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: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -588.614512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.614512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.724221 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.011 local terms energy: -151.873060 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -584.728794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.014783 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.000 local terms energy: -170.267587 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -533.368672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.368672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.266280 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -141.058 Base-Backbone interact. energy: 0.381 local terms energy: -139.847900 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -533.122374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.122374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.566880 (E_RNA) where: Base-Base interactions energy: -392.641 where: short stacking energy: -146.096 Base-Backbone interact. energy: 0.173 local terms energy: -141.098858 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -38.209 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: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -525.886170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.886170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.141522 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -145.257 Base-Backbone interact. energy: -1.914 local terms energy: -128.841200 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -39.826 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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -521.082111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.082111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.632276 (E_RNA) where: Base-Base interactions energy: -389.440 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.359 local terms energy: -132.833060 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 1.550 (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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -502.767265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.767265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.580069 (E_RNA) where: Base-Base interactions energy: -374.868 where: short stacking energy: -145.720 Base-Backbone interact. energy: 2.430 local terms energy: -131.142101 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -493.794256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.794256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031667 (E_RNA) where: Base-Base interactions energy: -372.470 where: short stacking energy: -132.871 Base-Backbone interact. energy: 1.910 local terms energy: -125.471867 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 2.237 (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: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -378.505587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.505587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.350151 (E_RNA) where: Base-Base interactions energy: -279.935 where: short stacking energy: -93.017 Base-Backbone interact. energy: 0.980 local terms energy: -109.394860 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -604.119351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.119351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.385798 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.449 local terms energy: -163.385308 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -595.706169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.706169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.807620 (E_RNA) where: Base-Base interactions energy: -438.591 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.001 local terms energy: -158.364895 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -577.178477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.178477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.424181 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.001 local terms energy: -147.859913 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -527.609861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.609861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.194431 (E_RNA) where: Base-Base interactions energy: -382.720 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.711 local terms energy: -145.763119 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -36.688 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: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -514.126131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.126131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.647542 (E_RNA) where: Base-Base interactions energy: -382.793 where: short stacking energy: -137.806 Base-Backbone interact. energy: 1.091 local terms energy: -132.945728 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -517.816526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.816526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.926987 (E_RNA) where: Base-Base interactions energy: -388.027 where: short stacking energy: -142.648 Base-Backbone interact. energy: -1.184 local terms energy: -129.715647 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -521.894913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.894913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.476376 (E_RNA) where: Base-Base interactions energy: -390.421 where: short stacking energy: -135.700 Base-Backbone interact. energy: 0.574 local terms energy: -132.628617 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -35.617 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: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -491.740479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.740479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.944066 (E_RNA) where: Base-Base interactions energy: -356.937 where: short stacking energy: -127.834 Base-Backbone interact. energy: 0.181 local terms energy: -136.188193 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -489.095188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.095188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.818713 (E_RNA) where: Base-Base interactions energy: -353.279 where: short stacking energy: -133.043 Base-Backbone interact. energy: -0.013 local terms energy: -138.527355 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -34.971 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -394.143989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.143989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.236236 (E_RNA) where: Base-Base interactions energy: -290.052 where: short stacking energy: -100.790 Base-Backbone interact. energy: -0.151 local terms energy: -110.032342 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 6.092 (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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -600.039154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.650577 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.001 local terms energy: -163.845085 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -52.633 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: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -598.544821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.544821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.928497 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.128 local terms energy: -159.631590 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -587.241315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422794 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.005 local terms energy: -159.911857 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -533.966734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.966734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.370985 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -137.724 Base-Backbone interact. energy: -0.397 local terms energy: -148.394119 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -537.791847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.791847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343841 (E_RNA) where: Base-Base interactions energy: -398.246 where: short stacking energy: -145.199 Base-Backbone interact. energy: -0.498 local terms energy: -139.599472 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -529.659783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.679324 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.351 local terms energy: -141.981613 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -505.541577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.735914 (E_RNA) where: Base-Base interactions energy: -373.459 where: short stacking energy: -138.183 Base-Backbone interact. energy: -2.530 local terms energy: -131.797325 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -512.032463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.032463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.644644 (E_RNA) where: Base-Base interactions energy: -379.233 where: short stacking energy: -130.292 Base-Backbone interact. energy: 0.073 local terms energy: -135.484875 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -479.337340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.337340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.740553 (E_RNA) where: Base-Base interactions energy: -350.760 where: short stacking energy: -131.019 Base-Backbone interact. energy: -0.498 local terms energy: -131.487650 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -395.310095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.310095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.774257 (E_RNA) where: Base-Base interactions energy: -300.582 where: short stacking energy: -107.952 Base-Backbone interact. energy: 1.240 local terms energy: -105.431943 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -601.465508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.465508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688451 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.003 local terms energy: -167.502180 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -598.536418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.536418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810187 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.041 local terms energy: -169.973354 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -586.884745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.884745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.923900 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.000 local terms energy: -158.194937 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -525.849323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.849323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.817471 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -146.896 Base-Backbone interact. energy: 0.492 local terms energy: -127.091298 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -35.515 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: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -551.618742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.618742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584706 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -148.593 Base-Backbone interact. energy: -1.348 local terms energy: -149.369604 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -510.503194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.503194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407980 (E_RNA) where: Base-Base interactions energy: -364.389 where: short stacking energy: -129.090 Base-Backbone interact. energy: -1.419 local terms energy: -146.599389 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -39.020 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -508.066198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.066198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.443696 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -147.442 Base-Backbone interact. energy: 4.059 local terms energy: -116.587610 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -41.637 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -492.904087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.904087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.909595 (E_RNA) where: Base-Base interactions energy: -355.037 where: short stacking energy: -132.437 Base-Backbone interact. energy: 1.351 local terms energy: -141.224110 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 2.006 (S_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: 157 Temperature: 1.300000 Total energy: -494.040437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.040437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.959423 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -129.997 Base-Backbone interact. energy: -0.723 local terms energy: -130.193440 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 1.919 (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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -411.384641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.384641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.382335 (E_RNA) where: Base-Base interactions energy: -300.997 where: short stacking energy: -106.315 Base-Backbone interact. energy: 2.020 local terms energy: -120.405457 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 7.998 (S_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: 158 Temperature: 0.900000 Total energy: -596.151889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.151889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.233098 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.035 local terms energy: -159.811773 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.364 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: 158 Temperature: 0.950000 Total energy: -588.086054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.086054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662266 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.002 local terms energy: -161.106436 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -583.694352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.694352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.061934 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.001 local terms energy: -157.093754 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -523.834718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.834718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.167549 (E_RNA) where: Base-Base interactions energy: -394.234 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.768 local terms energy: -132.153826 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -536.926642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.926642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.853280 (E_RNA) where: Base-Base interactions energy: -396.738 where: short stacking energy: -147.964 Base-Backbone interact. energy: 0.970 local terms energy: -142.084915 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -542.034020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.034020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.385721 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -150.433 Base-Backbone interact. energy: 2.085 local terms energy: -139.384657 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -507.952357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.952357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.669016 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.449 local terms energy: -116.960830 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -38.477 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: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -492.441454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.441454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.788846 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -129.001 Base-Backbone interact. energy: 1.180 local terms energy: -133.586736 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 2.347 (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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -490.020685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.842081 (E_RNA) where: Base-Base interactions energy: -355.705 where: short stacking energy: -126.398 Base-Backbone interact. energy: -0.607 local terms energy: -136.529202 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -36.754 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -408.303079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.303079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.429943 (E_RNA) where: Base-Base interactions energy: -307.014 where: short stacking energy: -110.075 Base-Backbone interact. energy: 3.308 local terms energy: -106.723875 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -599.807383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.122844 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.003 local terms energy: -171.137732 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -588.858728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.858728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.988904 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.001 local terms energy: -169.236927 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -51.615 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -583.995214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512182 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.126 local terms energy: -151.977455 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -52.162 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -547.075064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.075064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.600753 (E_RNA) where: Base-Base interactions energy: -407.482 where: short stacking energy: -149.041 Base-Backbone interact. energy: 0.106 local terms energy: -141.005906 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -534.982354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.982354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.522441 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -142.161 Base-Backbone interact. energy: 0.403 local terms energy: -143.608111 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -523.630354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.630354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.262863 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.413 local terms energy: -136.416544 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.615 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -519.685653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.495532 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.551 local terms energy: -142.272814 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -40.702 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: 159 Temperature: 1.250000 Total energy: -491.692860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.692860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.261536 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -129.715 Base-Backbone interact. energy: 0.155 local terms energy: -126.223163 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -36.729 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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -495.390910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.390910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.549118 (E_RNA) where: Base-Base interactions energy: -376.261 where: short stacking energy: -138.934 Base-Backbone interact. energy: 1.030 local terms energy: -121.317823 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -40.619 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -427.410345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.410345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.591490 (E_RNA) where: Base-Base interactions energy: -317.012 where: short stacking energy: -104.094 Base-Backbone interact. energy: 0.278 local terms energy: -113.876343 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -603.148630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.655103 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.008 local terms energy: -168.349404 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -597.199040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539317 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.008 local terms energy: -161.157700 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -593.372660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.372660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.549995 (E_RNA) where: Base-Base interactions energy: -430.903 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.041 local terms energy: -162.605151 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -544.693853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.693853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.374446 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -154.895 Base-Backbone interact. energy: 1.766 local terms energy: -136.223517 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -524.622637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.622637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.979084 (E_RNA) where: Base-Base interactions energy: -385.953 where: short stacking energy: -141.215 Base-Backbone interact. energy: 3.013 local terms energy: -144.039399 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 2.356 (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: 160 Temperature: 1.150000 Total energy: -512.923639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.923639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.167704 (E_RNA) where: Base-Base interactions energy: -372.782 where: short stacking energy: -135.556 Base-Backbone interact. energy: 1.005 local terms energy: -146.390873 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 5.244 (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: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -512.459526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.459526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.419898 (E_RNA) where: Base-Base interactions energy: -381.792 where: short stacking energy: -136.312 Base-Backbone interact. energy: 0.008 local terms energy: -133.934224 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -504.715978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.715978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.002103 (E_RNA) where: Base-Base interactions energy: -370.912 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.127 local terms energy: -134.963471 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -494.379848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.379848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.989947 (E_RNA) where: Base-Base interactions energy: -371.293 where: short stacking energy: -137.480 Base-Backbone interact. energy: 1.554 local terms energy: -126.251043 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -423.525730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.525730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.874188 (E_RNA) where: Base-Base interactions energy: -306.124 where: short stacking energy: -109.733 Base-Backbone interact. energy: 0.854 local terms energy: -123.604747 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -604.289866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.289866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507570 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.003 local terms energy: -167.300834 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -596.735525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.104406 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.000 local terms energy: -165.989099 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.503 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: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -584.906575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.906575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.347063 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.001 local terms energy: -156.880079 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -552.477656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039948 (E_RNA) where: Base-Base interactions energy: -407.663 where: short stacking energy: -150.624 Base-Backbone interact. energy: 1.446 local terms energy: -146.823063 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -41.792 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: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -538.466640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.466640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995752 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -142.579 Base-Backbone interact. energy: 1.612 local terms energy: -146.700457 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -525.047388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.047388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.246688 (E_RNA) where: Base-Base interactions energy: -391.718 where: short stacking energy: -143.606 Base-Backbone interact. energy: -1.958 local terms energy: -131.570728 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -518.369456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.070118 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.391 local terms energy: -135.800125 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -498.067573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.067573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.508662 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -131.461 Base-Backbone interact. energy: -0.305 local terms energy: -126.067339 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 2.441 (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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -497.411278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.411278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.581220 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -133.591 Base-Backbone interact. energy: -0.263 local terms energy: -124.524802 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -402.306343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.306343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.726001 (E_RNA) where: Base-Base interactions energy: -304.976 where: short stacking energy: -100.039 Base-Backbone interact. energy: -0.533 local terms energy: -101.216838 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -600.291379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.291379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972187 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.139 local terms energy: -165.256733 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.830 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: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -593.545160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.114091 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.240 local terms energy: -163.813644 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.878 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: 162 Temperature: 1.000000 Total energy: -543.244273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361678 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -148.705 Base-Backbone interact. energy: 1.016 local terms energy: -141.876476 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -42.205 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -581.334054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550698 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.001 local terms energy: -157.593038 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -535.727628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.727628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.144325 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -143.140 Base-Backbone interact. energy: 0.402 local terms energy: -146.861839 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -521.348972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.348972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.551321 (E_RNA) where: Base-Base interactions energy: -379.577 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.581 local terms energy: -143.816084 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 2.202 (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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -496.456477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.848756 (E_RNA) where: Base-Base interactions energy: -361.151 where: short stacking energy: -132.750 Base-Backbone interact. energy: 0.108 local terms energy: -135.965906 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -497.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.699472 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -142.970 Base-Backbone interact. energy: 0.072 local terms energy: -137.190596 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 5.973 (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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -511.544741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.544741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771810 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -135.436 Base-Backbone interact. energy: 1.883 local terms energy: -137.307967 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -409.008175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.008175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.727754 (E_RNA) where: Base-Base interactions energy: -302.998 where: short stacking energy: -98.844 Base-Backbone interact. energy: 1.065 local terms energy: -108.794815 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 1.720 (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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -602.522365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.522365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812281 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.003 local terms energy: -168.749259 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -606.443835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.443835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627278 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.021 local terms energy: -169.915759 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.913 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -545.697798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.697798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.284694 (E_RNA) where: Base-Base interactions energy: -394.947 where: short stacking energy: -149.244 Base-Backbone interact. energy: -1.176 local terms energy: -150.162283 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -41.085 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -578.745886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.745886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023062 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.000 local terms energy: -154.837333 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.652 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -545.528408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285374 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -149.317 Base-Backbone interact. energy: 1.464 local terms energy: -144.784680 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -41.609 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: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -520.933188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.933188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.292582 (E_RNA) where: Base-Base interactions energy: -378.135 where: short stacking energy: -146.951 Base-Backbone interact. energy: 0.508 local terms energy: -145.101122 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -487.680168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.680168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.575665 (E_RNA) where: Base-Base interactions energy: -360.595 where: short stacking energy: -129.363 Base-Backbone interact. energy: -0.007 local terms energy: -133.355696 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -504.801356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.801356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.514392 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -140.125 Base-Backbone interact. energy: -2.289 local terms energy: -110.262988 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -10.346 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -496.059253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.059253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.815862 (E_RNA) where: Base-Base interactions energy: -355.086 where: short stacking energy: -132.024 Base-Backbone interact. energy: -1.755 local terms energy: -145.975383 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 6.757 (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: 163 Temperature: 1.350000 Total energy: -414.387589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.387589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.122238 (E_RNA) where: Base-Base interactions energy: -304.299 where: short stacking energy: -111.185 Base-Backbone interact. energy: 0.186 local terms energy: -114.009602 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -598.095481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.095481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.573991 (E_RNA) where: Base-Base interactions energy: -431.701 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.001 local terms energy: -166.871972 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -49.777 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: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -589.073013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.073013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212975 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.002 local terms energy: -164.411679 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -49.172 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: 164 Temperature: 1.000000 Total energy: -580.083635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464728 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.004 local terms energy: -150.028744 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -545.603856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.763317 (E_RNA) where: Base-Base interactions energy: -398.988 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.834 local terms energy: -145.940626 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -538.525422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.525422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.387314 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.477 local terms energy: -143.001674 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 4.862 (S_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: -534.813908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.813908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.140098 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -142.929 Base-Backbone interact. energy: -1.300 local terms energy: -140.239108 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -40.495 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: 164 Temperature: 1.200000 Total energy: -510.220672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.220672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.366961 (E_RNA) where: Base-Base interactions energy: -385.615 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.830 local terms energy: -126.922429 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 3.146 (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: 164 Temperature: 1.250000 Total energy: -503.833197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.833197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.024399 (E_RNA) where: Base-Base interactions energy: -377.268 where: short stacking energy: -140.826 Base-Backbone interact. energy: -0.169 local terms energy: -127.782823 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -499.910807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.720153 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -137.267 Base-Backbone interact. energy: 1.214 local terms energy: -122.230042 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -377.614295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.614295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.873464 (E_RNA) where: Base-Base interactions energy: -289.936 where: short stacking energy: -97.297 Base-Backbone interact. energy: -1.864 local terms energy: -92.073535 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -598.597297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171026 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.577 local terms energy: -163.611439 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.067 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: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -591.744998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080438 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.001 local terms energy: -162.394096 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -51.902 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -587.018391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.181521 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.001 local terms energy: -150.055079 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.304 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -540.706090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.706090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245288 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -141.276 Base-Backbone interact. energy: 0.257 local terms energy: -153.573058 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -39.032 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: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -535.156428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.156428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.164419 (E_RNA) where: Base-Base interactions energy: -393.105 where: short stacking energy: -139.768 Base-Backbone interact. energy: -0.923 local terms energy: -143.136776 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -533.007410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.007410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.718690 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.553 local terms energy: -142.889998 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -516.248831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.248831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.587158 (E_RNA) where: Base-Base interactions energy: -385.227 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.163 local terms energy: -134.197879 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -501.586007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.586007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.483728 (E_RNA) where: Base-Base interactions energy: -372.613 where: short stacking energy: -126.930 Base-Backbone interact. energy: 1.431 local terms energy: -132.301334 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -495.055319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.055319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.317167 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -134.255 Base-Backbone interact. energy: 1.119 local terms energy: -129.875369 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -365.582378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.582378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.130951 (E_RNA) where: Base-Base interactions energy: -290.785 where: short stacking energy: -92.228 Base-Backbone interact. energy: 1.459 local terms energy: -89.804564 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 13.549 (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: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -594.132922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354974 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.123 local terms energy: -161.755606 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -591.018820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251250 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.000 local terms energy: -166.290938 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -50.382 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -579.782077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.782077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482234 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -153.868226 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -541.447272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.447272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.958021 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.963 local terms energy: -135.122480 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -37.947 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -531.351308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.351308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.566058 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -150.356 Base-Backbone interact. energy: 2.273 local terms energy: -137.916002 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -524.755344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.755344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.309015 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -142.867 Base-Backbone interact. energy: 0.028 local terms energy: -129.111869 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -501.073980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.073980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.195827 (E_RNA) where: Base-Base interactions energy: -371.677 where: short stacking energy: -130.028 Base-Backbone interact. energy: 0.414 local terms energy: -134.586044 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -510.774168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.454744 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -139.976 Base-Backbone interact. energy: 2.734 local terms energy: -133.334839 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -472.645224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.645224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.427293 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -125.246 Base-Backbone interact. energy: -1.040 local terms energy: -127.106323 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -373.108017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.449789 (E_RNA) where: Base-Base interactions energy: -277.593 where: short stacking energy: -91.167 Base-Backbone interact. energy: 1.601 local terms energy: -105.519608 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -601.815391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.815391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.074934 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.000 local terms energy: -164.316332 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -585.742293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.376994 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.048 local terms energy: -157.750217 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -585.754428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842455 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.004 local terms energy: -154.631733 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -547.901872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533366 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.731 local terms energy: -147.690075 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -536.540314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.540314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.452430 (E_RNA) where: Base-Base interactions energy: -395.124 where: short stacking energy: -138.981 Base-Backbone interact. energy: -1.345 local terms energy: -141.627769 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -515.635892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.635892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.339716 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -135.775 Base-Backbone interact. energy: -1.307 local terms energy: -126.935060 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -492.795577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.795577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.625516 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -129.142 Base-Backbone interact. energy: -0.102 local terms energy: -117.549073 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -34.951 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -521.599230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.599230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541669 (E_RNA) where: Base-Base interactions energy: -382.401 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.886 local terms energy: -139.254711 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -481.910858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.910858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.586901 (E_RNA) where: Base-Base interactions energy: -353.126 where: short stacking energy: -126.536 Base-Backbone interact. energy: -0.643 local terms energy: -131.307766 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -371.094459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.094459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.139914 (E_RNA) where: Base-Base interactions energy: -266.549 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.561 local terms energy: -115.030509 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 11.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -598.034717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.411698 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -163.860440 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -589.427912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338790 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.013 local terms energy: -161.683626 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.911 (S_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: 168 Temperature: 1.000000 Total energy: -592.875347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335233 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.241 local terms energy: -160.500491 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.723 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: 168 Temperature: 1.050000 Total energy: -530.393171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.393171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.740275 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.981 local terms energy: -143.146704 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -524.350444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690258 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -136.106 Base-Backbone interact. energy: 1.041 local terms energy: -147.335439 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -522.398453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.398453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.604017 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -142.185 Base-Backbone interact. energy: 3.307 local terms energy: -136.506258 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -511.686545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.686545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.842284 (E_RNA) where: Base-Base interactions energy: -367.864 where: short stacking energy: -139.610 Base-Backbone interact. energy: -1.343 local terms energy: -143.635400 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -39.870 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: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -484.304162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.304162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.840168 (E_RNA) where: Base-Base interactions energy: -368.172 where: short stacking energy: -129.553 Base-Backbone interact. energy: -1.678 local terms energy: -116.989321 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 2.536 (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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -495.504155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.504155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.129961 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -134.206 Base-Backbone interact. energy: 1.161 local terms energy: -135.001875 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -379.361531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.361531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.597925 (E_RNA) where: Base-Base interactions energy: -277.166 where: short stacking energy: -98.656 Base-Backbone interact. energy: 0.324 local terms energy: -109.755734 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 7.236 (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: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -604.186973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.186973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347749 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.008 local terms energy: -171.326905 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -587.095889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274409 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.002 local terms energy: -153.537807 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -584.909734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.909734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208426 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.003 local terms energy: -159.884211 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -544.986369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.986369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.602514 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.934 local terms energy: -142.791688 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -41.151 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: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -532.526192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.526192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.222226 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -144.453 Base-Backbone interact. energy: -2.795 local terms energy: -145.701388 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -532.358151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.358151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.025431 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.969 local terms energy: -140.670719 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -40.485 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: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -506.038442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.038442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.162837 (E_RNA) where: Base-Base interactions energy: -364.665 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.861 local terms energy: -143.176546 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -503.804734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.804734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.284073 (E_RNA) where: Base-Base interactions energy: -379.383 where: short stacking energy: -137.120 Base-Backbone interact. energy: -0.124 local terms energy: -126.776700 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 2.479 (S_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: 169 Temperature: 1.300000 Total energy: -464.897640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.897640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.379643 (E_RNA) where: Base-Base interactions energy: -346.037 where: short stacking energy: -123.964 Base-Backbone interact. energy: 0.331 local terms energy: -124.673097 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -370.412125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.412125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.215813 (E_RNA) where: Base-Base interactions energy: -266.676 where: short stacking energy: -85.773 Base-Backbone interact. energy: -1.603 local terms energy: -109.937177 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 7.804 (S_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: 170 Temperature: 0.900000 Total energy: -600.114192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.252049 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.000 local terms energy: -170.793808 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -49.842 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -597.242622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554872 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.575 local terms energy: -166.413608 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -588.142579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.540676 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.000 local terms energy: -161.913360 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -530.513636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.513636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.049512 (E_RNA) where: Base-Base interactions energy: -392.186 where: short stacking energy: -138.950 Base-Backbone interact. energy: -1.184 local terms energy: -137.679239 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -40.614 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: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -533.383321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.383321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.072407 (E_RNA) where: Base-Base interactions energy: -393.177 where: short stacking energy: -143.865 Base-Backbone interact. energy: 0.432 local terms energy: -142.327351 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 1.689 (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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -524.190800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.190800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.674486 (E_RNA) where: Base-Base interactions energy: -385.778 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.423 local terms energy: -141.473475 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -503.965566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.965566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591262 (E_RNA) where: Base-Base interactions energy: -367.992 where: short stacking energy: -136.763 Base-Backbone interact. energy: -0.899 local terms energy: -137.700233 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -518.552744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.684886 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.067 local terms energy: -134.585015 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -468.542526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.542526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.408355 (E_RNA) where: Base-Base interactions energy: -337.563 where: short stacking energy: -120.651 Base-Backbone interact. energy: 7.075 local terms energy: -142.052792 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -373.444253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.444253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.757799 (E_RNA) where: Base-Base interactions energy: -279.404 where: short stacking energy: -100.168 Base-Backbone interact. energy: 0.736 local terms energy: -105.089406 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -598.492307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.492307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680255 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.001 local terms energy: -165.813625 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.455 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -600.355879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.854566 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.575 local terms energy: -168.449943 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -580.874661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.874661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.034994 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.001 local terms energy: -152.894814 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -521.368690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.368690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.512667 (E_RNA) where: Base-Base interactions energy: -381.183 where: short stacking energy: -141.636 Base-Backbone interact. energy: -1.516 local terms energy: -143.813187 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -534.574405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.574405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233468 (E_RNA) where: Base-Base interactions energy: -395.926 where: short stacking energy: -135.039 Base-Backbone interact. energy: -0.369 local terms energy: -138.938192 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -522.420202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.420202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444854 (E_RNA) where: Base-Base interactions energy: -387.746 where: short stacking energy: -140.168 Base-Backbone interact. energy: -0.756 local terms energy: -136.942757 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -40.777 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -507.145228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.145228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.023956 (E_RNA) where: Base-Base interactions energy: -381.888 where: short stacking energy: -132.054 Base-Backbone interact. energy: 1.078 local terms energy: -128.525007 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -473.394028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.394028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.883955 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -131.652 Base-Backbone interact. energy: 1.400 local terms energy: -119.471274 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -479.867881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.867881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.063062 (E_RNA) where: Base-Base interactions energy: -357.988 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.678 local terms energy: -125.396878 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -366.012109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.012109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.174123 (E_RNA) where: Base-Base interactions energy: -283.015 where: short stacking energy: -106.874 Base-Backbone interact. energy: 0.463 local terms energy: -95.762693 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 12.162 (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: 172 Temperature: 0.900000 Total energy: -596.719839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.719839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.158101 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.002 local terms energy: -165.888757 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.036 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -593.074230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.074230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365006 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.292 local terms energy: -159.997610 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -51.129 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.391703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.391703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519503 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.001 local terms energy: -158.923143 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -533.556093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.556093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.477438 (E_RNA) where: Base-Base interactions energy: -399.776 where: short stacking energy: -145.635 Base-Backbone interact. energy: 0.591 local terms energy: -136.292691 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -36.258 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: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -532.081253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.081253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.664421 (E_RNA) where: Base-Base interactions energy: -389.526 where: short stacking energy: -149.070 Base-Backbone interact. energy: 0.132 local terms energy: -148.271121 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -531.585792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.585792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.966286 (E_RNA) where: Base-Base interactions energy: -392.771 where: short stacking energy: -142.654 Base-Backbone interact. energy: -1.183 local terms energy: -139.012439 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -492.246778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.246778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834145 (E_RNA) where: Base-Base interactions energy: -373.674 where: short stacking energy: -133.592 Base-Backbone interact. energy: -0.084 local terms energy: -120.075470 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -483.202203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.202203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.784651 (E_RNA) where: Base-Base interactions energy: -364.352 where: short stacking energy: -127.387 Base-Backbone interact. energy: 2.943 local terms energy: -123.568572 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -489.047844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.047844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.374778 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.154 local terms energy: -125.797261 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -36.784 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -354.312592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.312592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.706425 (E_RNA) where: Base-Base interactions energy: -263.849 where: short stacking energy: -85.448 Base-Backbone interact. energy: 11.002 local terms energy: -108.860156 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 7.394 (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: 173 Temperature: 0.900000 Total energy: -602.111142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331030 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.006 local terms energy: -170.459982 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -596.903652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029340 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.000 local terms energy: -161.435889 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -590.484799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644322 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -165.317 Base-Backbone interact. energy: 0.080 local terms energy: -154.157552 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.122 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -544.934943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.512755 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -150.448 Base-Backbone interact. energy: -1.450 local terms energy: -143.778065 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -530.987442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.859740 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -148.367 Base-Backbone interact. energy: 2.121 local terms energy: -130.777042 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -514.013260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.013260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.984827 (E_RNA) where: Base-Base interactions energy: -375.807 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.118 local terms energy: -139.060572 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -40.415 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: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -496.331458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.331458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.204821 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.159 local terms energy: -120.371400 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -502.361002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.361002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.169130 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -136.040 Base-Backbone interact. energy: 6.622 local terms energy: -131.231759 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -36.174 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: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -475.268094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.268094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.965978 (E_RNA) where: Base-Base interactions energy: -346.929 where: short stacking energy: -124.140 Base-Backbone interact. energy: -1.426 local terms energy: -134.610587 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -368.623865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.623865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.078135 (E_RNA) where: Base-Base interactions energy: -277.517 where: short stacking energy: -86.545 Base-Backbone interact. energy: -0.562 local terms energy: -96.005210 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -609.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657712 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.042 local terms energy: -170.240442 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.462 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: 174 Temperature: 0.950000 Total energy: -594.823847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122511 (E_RNA) where: Base-Base interactions energy: -435.519 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.178 local terms energy: -159.425176 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -551.518256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.518256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.797563 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -145.795 Base-Backbone interact. energy: 0.719 local terms energy: -147.890989 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -585.280684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536375 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.202 local terms energy: -151.820917 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -47.183 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: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -517.590130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.590130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.414113 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -140.432 Base-Backbone interact. energy: 4.020 local terms energy: -124.241060 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -38.033 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -530.897450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.897450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.277087 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -137.096 Base-Backbone interact. energy: 3.840 local terms energy: -142.047559 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -39.035 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -514.936829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.936829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.667729 (E_RNA) where: Base-Base interactions energy: -372.142 where: short stacking energy: -141.021 Base-Backbone interact. energy: -0.664 local terms energy: -144.861317 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 2.731 (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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -492.456357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.456357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.208406 (E_RNA) where: Base-Base interactions energy: -369.080 where: short stacking energy: -139.368 Base-Backbone interact. energy: 2.578 local terms energy: -129.706569 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -467.821772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.821772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.817918 (E_RNA) where: Base-Base interactions energy: -348.471 where: short stacking energy: -122.831 Base-Backbone interact. energy: 0.271 local terms energy: -124.631205 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -375.060247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.060247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.567761 (E_RNA) where: Base-Base interactions energy: -279.967 where: short stacking energy: -97.269 Base-Backbone interact. energy: 4.212 local terms energy: -106.812700 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 7.508 (S_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: 175 Temperature: 0.900000 Total energy: -610.177404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.177404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.694279 (E_RNA) where: Base-Base interactions energy: -445.208 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.001 local terms energy: -165.485598 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -597.557057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.984810 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.042 local terms energy: -161.212765 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -552.040921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.040921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.274697 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -148.295 Base-Backbone interact. energy: -1.754 local terms energy: -137.998775 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -585.208917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.371629 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.001 local terms energy: -161.925016 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.546 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: 175 Temperature: 1.100000 Total energy: -529.929046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.929046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.297126 (E_RNA) where: Base-Base interactions energy: -390.377 where: short stacking energy: -138.072 Base-Backbone interact. energy: 1.404 local terms energy: -142.323829 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -530.334275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.334275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.707866 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.251 local terms energy: -136.735551 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -37.661 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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -514.068648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.068648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.485711 (E_RNA) where: Base-Base interactions energy: -388.219 where: short stacking energy: -142.082 Base-Backbone interact. energy: 1.538 local terms energy: -127.804177 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -482.193579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.193579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.363299 (E_RNA) where: Base-Base interactions energy: -346.654 where: short stacking energy: -133.099 Base-Backbone interact. energy: -1.412 local terms energy: -143.482054 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -482.278824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.278824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.139989 (E_RNA) where: Base-Base interactions energy: -360.408 where: short stacking energy: -128.348 Base-Backbone interact. energy: 1.693 local terms energy: -127.425339 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -341.280699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.280699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.504874 (E_RNA) where: Base-Base interactions energy: -236.431 where: short stacking energy: -73.532 Base-Backbone interact. energy: -0.637 local terms energy: -115.437679 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -615.324324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.324324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.472828 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.280 local terms energy: -173.475376 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -52.313 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -598.695915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.695915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.845595 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.001 local terms energy: -166.968578 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -582.991222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.311060 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.484 local terms energy: -148.187223 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -547.319313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.319313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581687 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -148.321 Base-Backbone interact. energy: -1.464 local terms energy: -140.403105 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 1.262 (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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -538.916991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.429536 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.471 local terms energy: -146.477221 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -39.730 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: 176 Temperature: 1.150000 Total energy: -516.131414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.131414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075120 (E_RNA) where: Base-Base interactions energy: -383.720 where: short stacking energy: -138.547 Base-Backbone interact. energy: 0.307 local terms energy: -133.662401 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -38.272 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -519.270369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.270369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.175681 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -146.575 Base-Backbone interact. energy: -1.264 local terms energy: -128.593771 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -479.069582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.069582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.063865 (E_RNA) where: Base-Base interactions energy: -350.642 where: short stacking energy: -129.723 Base-Backbone interact. energy: 1.421 local terms energy: -137.010283 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -498.817333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.817333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871819 (E_RNA) where: Base-Base interactions energy: -368.614 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.447 local terms energy: -131.461389 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -347.543129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.543129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.612417 (E_RNA) where: Base-Base interactions energy: -268.469 where: short stacking energy: -98.870 Base-Backbone interact. energy: -3.137 local terms energy: -88.006629 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 12.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -612.877385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.877385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426419 (E_RNA) where: Base-Base interactions energy: -440.907 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.003 local terms energy: -172.771728 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -604.780648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.086492 (E_RNA) where: Base-Base interactions energy: -442.801 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.001 local terms energy: -162.284331 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -47.623 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -592.147357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.147357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761727 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -164.279 Base-Backbone interact. energy: 0.804 local terms energy: -160.615649 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.402 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: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -551.765717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.765717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.319323 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -150.186 Base-Backbone interact. energy: -1.001 local terms energy: -136.053050 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -534.340088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.340088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.891583 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.497 local terms energy: -134.484438 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -38.829 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -523.924421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.924421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.768365 (E_RNA) where: Base-Base interactions energy: -382.759 where: short stacking energy: -142.983 Base-Backbone interact. energy: 0.023 local terms energy: -142.032651 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -40.808 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -524.709879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.709879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654118 (E_RNA) where: Base-Base interactions energy: -386.839 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.300 local terms energy: -141.673441 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -455.557020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.557020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.248495 (E_RNA) where: Base-Base interactions energy: -330.019 where: short stacking energy: -120.672 Base-Backbone interact. energy: -1.067 local terms energy: -131.654314 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 5.691 (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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -476.606483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.606483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.889290 (E_RNA) where: Base-Base interactions energy: -353.326 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.648 local terms energy: -127.849429 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.934 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -361.333583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.333583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.539253 (E_RNA) where: Base-Base interactions energy: -260.129 where: short stacking energy: -88.451 Base-Backbone interact. energy: 0.073 local terms energy: -113.483779 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 12.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -601.532126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.532126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.991454 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.003 local terms energy: -164.511618 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -587.274210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.274210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.352290 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.002 local terms energy: -157.277948 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -48.532 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -594.055589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.055589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661116 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.001 local terms energy: -166.613767 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -551.267261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.684347 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -147.164 Base-Backbone interact. energy: 0.294 local terms energy: -150.118213 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -542.971279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.971279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.821454 (E_RNA) where: Base-Base interactions energy: -403.454 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.274 local terms energy: -140.093604 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -40.561 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: 178 Temperature: 1.150000 Total energy: -524.582604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.582604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.773111 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.642 local terms energy: -144.366029 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 4.191 (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: 178 Temperature: 1.200000 Total energy: -511.349428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.349428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.304029 (E_RNA) where: Base-Base interactions energy: -372.407 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.256 local terms energy: -141.640715 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -40.386 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: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -469.954014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.954014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.577533 (E_RNA) where: Base-Base interactions energy: -350.534 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.798 local terms energy: -124.016093 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -474.405303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.405303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.599836 (E_RNA) where: Base-Base interactions energy: -361.764 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.468 local terms energy: -116.106988 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -382.072979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.072979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.761329 (E_RNA) where: Base-Base interactions energy: -271.372 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.494 local terms energy: -117.894799 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -604.019274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.019274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.288783 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.042 local terms energy: -168.004124 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -53.089 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -594.860670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147378 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.223260 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -51.288 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -581.023114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437966 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.122 local terms energy: -151.298419 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -537.124328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.124328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.863921 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.547 local terms energy: -141.987694 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -544.569504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.507753 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.267 local terms energy: -147.488183 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -540.300451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.300451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.866998 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -145.860 Base-Backbone interact. energy: -1.044 local terms energy: -143.283028 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -524.690438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.690438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.344319 (E_RNA) where: Base-Base interactions energy: -389.830 where: short stacking energy: -140.404 Base-Backbone interact. energy: 0.050 local terms energy: -135.691968 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -500.253013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.253013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.487273 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -135.279 Base-Backbone interact. energy: 1.434 local terms energy: -132.930748 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -466.365317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.365317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.201158 (E_RNA) where: Base-Base interactions energy: -348.377 where: short stacking energy: -128.509 Base-Backbone interact. energy: 2.986 local terms energy: -130.809997 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -384.732526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085701 (E_RNA) where: Base-Base interactions energy: -291.966 where: short stacking energy: -98.725 Base-Backbone interact. energy: 2.296 local terms energy: -103.415313 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 8.353 (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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -599.561212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.561212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993149 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.001 local terms energy: -160.920988 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -593.731268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135162 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.002 local terms energy: -170.672640 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -591.296283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693911 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.156 local terms energy: -171.938144 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -542.490262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.754003 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -147.991 Base-Backbone interact. energy: 1.115 local terms energy: -141.730457 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -39.741 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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -526.169019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.169019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.510730 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -143.359 Base-Backbone interact. energy: 8.567 local terms energy: -134.253469 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -515.507844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.507844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.639430 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -137.665 Base-Backbone interact. energy: 1.624 local terms energy: -133.430131 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -515.336400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.336400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.157688 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -134.800 Base-Backbone interact. energy: 0.533 local terms energy: -135.644712 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -38.424 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: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -504.499307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.499307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862232 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -137.746 Base-Backbone interact. energy: -0.526 local terms energy: -138.839747 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -471.774661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.774661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.616073 (E_RNA) where: Base-Base interactions energy: -341.087 where: short stacking energy: -126.984 Base-Backbone interact. energy: 0.674 local terms energy: -135.202372 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -367.971498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.971498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.816502 (E_RNA) where: Base-Base interactions energy: -265.955 where: short stacking energy: -93.137 Base-Backbone interact. energy: 0.974 local terms energy: -110.835523 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -605.129799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.129799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243162 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.007 local terms energy: -174.042171 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -52.406 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: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -598.625991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.625991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784328 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.005 local terms energy: -163.369993 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -588.468758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.468758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840390 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.001 local terms energy: -159.441031 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -540.170343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.170343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751180 (E_RNA) where: Base-Base interactions energy: -391.599 where: short stacking energy: -146.251 Base-Backbone interact. energy: 0.067 local terms energy: -149.218875 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -40.837 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: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -541.186382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.186382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.801673 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.748 local terms energy: -147.428650 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -512.559317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.559317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.446294 (E_RNA) where: Base-Base interactions energy: -382.195 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.628 local terms energy: -134.622920 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -39.310 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: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -513.793942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.793942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556706 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -129.519 Base-Backbone interact. energy: 0.930 local terms energy: -135.197570 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -491.315036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.315036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.343180 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.312 local terms energy: -124.767326 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 5.028 (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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -482.394483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.394483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.307688 (E_RNA) where: Base-Base interactions energy: -350.029 where: short stacking energy: -124.359 Base-Backbone interact. energy: 0.533 local terms energy: -135.812210 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -345.211731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.211731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.351957 (E_RNA) where: Base-Base interactions energy: -268.329 where: short stacking energy: -102.115 Base-Backbone interact. energy: 7.861 local terms energy: -95.884820 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 11.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -598.048935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.215021 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.001 local terms energy: -163.172537 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -609.004386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.004386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.074561 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.001 local terms energy: -164.943617 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -584.730067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994006 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.007 local terms energy: -156.900709 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -542.575266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.575266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.761396 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.217 local terms energy: -136.870357 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -505.825325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.825325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864306 (E_RNA) where: Base-Base interactions energy: -368.151 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.983 local terms energy: -142.001099 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -521.346931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.346931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.310949 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -139.315 Base-Backbone interact. energy: -0.709 local terms energy: -141.549627 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -512.593986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.593986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.710090 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -133.609 Base-Backbone interact. energy: -1.410 local terms energy: -143.863662 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 2.116 (S_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: 182 Temperature: 1.250000 Total energy: -493.502316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.502316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.794648 (E_RNA) where: Base-Base interactions energy: -362.249 where: short stacking energy: -128.690 Base-Backbone interact. energy: 2.104 local terms energy: -137.216569 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -494.549224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.549224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.775245 (E_RNA) where: Base-Base interactions energy: -359.659 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.247 local terms energy: -135.869679 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -361.619919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.619919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.848411 (E_RNA) where: Base-Base interactions energy: -277.743 where: short stacking energy: -103.043 Base-Backbone interact. energy: 2.896 local terms energy: -104.001308 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 17.228 (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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -596.193524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.730159 (E_RNA) where: Base-Base interactions energy: -437.617 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.413 local terms energy: -158.954941 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -600.116917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.116917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525401 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.001 local terms energy: -169.507384 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -575.390674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790146 (E_RNA) where: Base-Base interactions energy: -422.827 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.211 local terms energy: -152.752041 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -545.763739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.721939 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -149.569 Base-Backbone interact. energy: -1.267 local terms energy: -136.875819 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -538.430848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.430848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.127436 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -147.685 Base-Backbone interact. energy: -0.006 local terms energy: -135.586096 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -521.186010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.186010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.605714 (E_RNA) where: Base-Base interactions energy: -383.371 where: short stacking energy: -135.262 Base-Backbone interact. energy: -1.313 local terms energy: -138.920932 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 2.420 (S_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: 183 Temperature: 1.200000 Total energy: -526.702237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.297029 (E_RNA) where: Base-Base interactions energy: -387.542 where: short stacking energy: -140.307 Base-Backbone interact. energy: -0.333 local terms energy: -140.421916 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -502.234461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.234461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.779789 (E_RNA) where: Base-Base interactions energy: -374.581 where: short stacking energy: -136.465 Base-Backbone interact. energy: 1.551 local terms energy: -134.749738 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -484.797236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.797236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.021249 (E_RNA) where: Base-Base interactions energy: -350.539 where: short stacking energy: -131.171 Base-Backbone interact. energy: -0.569 local terms energy: -137.913322 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -372.640252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.640252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.180333 (E_RNA) where: Base-Base interactions energy: -280.234 where: short stacking energy: -94.766 Base-Backbone interact. energy: 2.258 local terms energy: -105.204013 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 10.540 (S_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: 184 Temperature: 0.900000 Total energy: -602.511839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.910558 (E_RNA) where: Base-Base interactions energy: -445.446 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.001 local terms energy: -157.816692 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -597.227835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.227835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.355914 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.002 local terms energy: -160.570853 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.155 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: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -576.036165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979453 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.004 local terms energy: -145.897850 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -548.983477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.983477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.616018 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -147.577 Base-Backbone interact. energy: 0.563 local terms energy: -147.578074 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -41.555 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -528.593479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.014707 (E_RNA) where: Base-Base interactions energy: -388.495 where: short stacking energy: -137.894 Base-Backbone interact. energy: 1.562 local terms energy: -142.082057 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -44.264 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: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -511.064709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.549631 (E_RNA) where: Base-Base interactions energy: -383.220 where: short stacking energy: -139.917 Base-Backbone interact. energy: 1.192 local terms energy: -130.521590 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -521.238243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.238243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.488198 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -143.559 Base-Backbone interact. energy: 1.255 local terms energy: -142.934153 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -508.354187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.207695 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -134.906 Base-Backbone interact. energy: 0.138 local terms energy: -140.812171 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 3.854 (S_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: 184 Temperature: 1.300000 Total energy: -483.711326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.711326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.985491 (E_RNA) where: Base-Base interactions energy: -365.539 where: short stacking energy: -130.731 Base-Backbone interact. energy: -0.149 local terms energy: -122.298117 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -343.602409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.602409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.591032 (E_RNA) where: Base-Base interactions energy: -240.679 where: short stacking energy: -92.028 Base-Backbone interact. energy: 1.150 local terms energy: -120.062138 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 15.989 (S_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: 185 Temperature: 0.900000 Total energy: -598.187423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571379 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.000 local terms energy: -160.010453 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -47.301 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: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -598.810899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.810899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050378 (E_RNA) where: Base-Base interactions energy: -432.651 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.174 local terms energy: -166.225365 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -592.720200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.927879 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.001 local terms energy: -167.164877 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.643 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -556.692005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.868136 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.843 local terms energy: -149.173926 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -541.002453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.002453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.293131 (E_RNA) where: Base-Base interactions energy: -399.367 where: short stacking energy: -141.506 Base-Backbone interact. energy: 0.617 local terms energy: -144.543522 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -517.468295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.851676 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.113 local terms energy: -135.852585 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -505.440502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.440502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539913 (E_RNA) where: Base-Base interactions energy: -372.162 where: short stacking energy: -139.380 Base-Backbone interact. energy: 1.045 local terms energy: -136.422307 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -503.526569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.526569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.320888 (E_RNA) where: Base-Base interactions energy: -373.445 where: short stacking energy: -134.130 Base-Backbone interact. energy: 0.662 local terms energy: -133.538662 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -484.216911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.216911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.234834 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.492 local terms energy: -131.936082 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -363.110225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.110225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.726350 (E_RNA) where: Base-Base interactions energy: -274.932 where: short stacking energy: -98.710 Base-Backbone interact. energy: -0.178 local terms energy: -98.616074 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -597.902211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666760 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.007 local terms energy: -163.941451 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -51.412 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: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -589.037862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.520824 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.002 local terms energy: -161.182103 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -48.521 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -576.433736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792551 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.002 local terms energy: -154.791077 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -541.177855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.177855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.763121 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -147.107 Base-Backbone interact. energy: 0.259 local terms energy: -137.008844 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -41.362 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: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -524.022592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.022592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.850866 (E_RNA) where: Base-Base interactions energy: -379.943 where: short stacking energy: -140.468 Base-Backbone interact. energy: -1.466 local terms energy: -146.150883 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -524.869461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.869461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441162 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.065 local terms energy: -141.757289 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -515.315941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.315941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.185255 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -143.717 Base-Backbone interact. energy: 1.101 local terms energy: -133.893162 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -39.953 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -499.371369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.371369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.541936 (E_RNA) where: Base-Base interactions energy: -368.287 where: short stacking energy: -137.570 Base-Backbone interact. energy: -1.017 local terms energy: -133.238096 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 3.171 (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: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -484.767027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.767027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.645101 (E_RNA) where: Base-Base interactions energy: -353.613 where: short stacking energy: -125.543 Base-Backbone interact. energy: -3.470 local terms energy: -130.562292 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -342.731406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.731406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.914213 (E_RNA) where: Base-Base interactions energy: -265.623 where: short stacking energy: -84.943 Base-Backbone interact. energy: 0.660 local terms energy: -85.951108 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -599.950428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.950428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114887 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.001 local terms energy: -162.957028 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.370 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: 187 Temperature: 0.950000 Total energy: -592.488943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620471 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.001 local terms energy: -164.502212 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -579.969321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.969321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.424139 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.001 local terms energy: -153.464816 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -538.251716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.251716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.410389 (E_RNA) where: Base-Base interactions energy: -391.102 where: short stacking energy: -145.468 Base-Backbone interact. energy: -1.054 local terms energy: -149.148348 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -526.356351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.356351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.767533 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.406 local terms energy: -132.788828 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -526.329309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.329309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.554443 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -146.724 Base-Backbone interact. energy: 0.490 local terms energy: -139.882482 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -41.282 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -517.107477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.107477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885835 (E_RNA) where: Base-Base interactions energy: -379.759 where: short stacking energy: -138.645 Base-Backbone interact. energy: -1.770 local terms energy: -136.356537 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -37.323 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -517.879992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.879992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.977180 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.318 local terms energy: -135.110130 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -490.382579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.382579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.402327 (E_RNA) where: Base-Base interactions energy: -358.272 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.686 local terms energy: -134.444326 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -339.304266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.304266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.791426 (E_RNA) where: Base-Base interactions energy: -249.849 where: short stacking energy: -92.576 Base-Backbone interact. energy: 1.502 local terms energy: -100.443895 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 9.487 (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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -601.273979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.273979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378111 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.004 local terms energy: -169.306287 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -596.494694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708894 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.044 local terms energy: -170.922002 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -588.622461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.622461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951636 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.000 local terms energy: -152.122765 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.329 (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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -544.066054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.066054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.290152 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.526 local terms energy: -154.499316 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -534.159398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.139902 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -147.075 Base-Backbone interact. energy: 0.558 local terms energy: -143.730068 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -524.137320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.137320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.460501 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -140.569 Base-Backbone interact. energy: 3.563 local terms energy: -136.343066 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -516.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.349041 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -138.410 Base-Backbone interact. energy: 0.521 local terms energy: -138.074841 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -514.670149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.670149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.861851 (E_RNA) where: Base-Base interactions energy: -390.041 where: short stacking energy: -138.649 Base-Backbone interact. energy: 1.148 local terms energy: -125.968171 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -40.412 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -491.329403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.329403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.016438 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -130.866 Base-Backbone interact. energy: -1.745 local terms energy: -124.303480 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -338.808182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.808182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.637340 (E_RNA) where: Base-Base interactions energy: -260.363 where: short stacking energy: -94.646 Base-Backbone interact. energy: 4.174 local terms energy: -95.448811 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 12.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -606.039066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.039066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461285 (E_RNA) where: Base-Base interactions energy: -445.235 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.251 local terms energy: -160.975303 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.705 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: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -604.717880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.896457 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.395 local terms energy: -164.855378 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -52.424 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -590.763882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377610 (E_RNA) where: Base-Base interactions energy: -424.101 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.000 local terms energy: -167.275742 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.554 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -532.597872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.597872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.100892 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -135.880 Base-Backbone interact. energy: -0.161 local terms energy: -149.819279 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -524.057401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.057401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.897900 (E_RNA) where: Base-Base interactions energy: -390.425 where: short stacking energy: -146.869 Base-Backbone interact. energy: 0.011 local terms energy: -136.171545 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -514.393418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.393418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.108623 (E_RNA) where: Base-Base interactions energy: -386.662 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.260 local terms energy: -132.207895 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -495.598182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.598182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.168527 (E_RNA) where: Base-Base interactions energy: -374.189 where: short stacking energy: -138.997 Base-Backbone interact. energy: -1.409 local terms energy: -121.570409 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -517.053848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.053848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.464371 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -140.789 Base-Backbone interact. energy: -0.274 local terms energy: -133.577502 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.852 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: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -479.609257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.609257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106784 (E_RNA) where: Base-Base interactions energy: -345.450 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.751 local terms energy: -135.905332 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -373.923436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.923436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.501041 (E_RNA) where: Base-Base interactions energy: -266.116 where: short stacking energy: -88.113 Base-Backbone interact. energy: -0.354 local terms energy: -117.154801 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -600.293013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.293013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547662 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.001 local terms energy: -166.515832 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -50.917 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: 190 Temperature: 0.950000 Total energy: -601.511570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.973556 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.001 local terms energy: -170.509013 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -52.226 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -591.619507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886921 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.240 local terms energy: -160.623445 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -544.080752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.828356 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.307 local terms energy: -143.812750 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -40.455 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -528.385381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.385381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.973272 (E_RNA) where: Base-Base interactions energy: -390.791 where: short stacking energy: -137.382 Base-Backbone interact. energy: -1.136 local terms energy: -137.891887 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.588 (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: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -509.501124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.501124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.198343 (E_RNA) where: Base-Base interactions energy: -376.410 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.806 local terms energy: -132.983237 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -36.534 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -516.919563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.919563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.174572 (E_RNA) where: Base-Base interactions energy: -382.830 where: short stacking energy: -138.186 Base-Backbone interact. energy: -0.227 local terms energy: -137.118138 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -501.341757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.740972 (E_RNA) where: Base-Base interactions energy: -380.117 where: short stacking energy: -143.039 Base-Backbone interact. energy: 1.092 local terms energy: -125.716207 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -490.584025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.584025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.759766 (E_RNA) where: Base-Base interactions energy: -370.567 where: short stacking energy: -138.172 Base-Backbone interact. energy: 3.135 local terms energy: -126.327221 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -396.004425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.004425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.979323 (E_RNA) where: Base-Base interactions energy: -302.031 where: short stacking energy: -118.482 Base-Backbone interact. energy: 2.508 local terms energy: -103.456579 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -599.145081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.145081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442069 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.333 local terms energy: -163.824951 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -593.828498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.223941 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.002 local terms energy: -156.050858 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.492 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: 191 Temperature: 1.000000 Total energy: -597.483447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.891273 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.001 local terms energy: -171.717643 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -544.674476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.674476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.203000 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -140.467 Base-Backbone interact. energy: -2.271 local terms energy: -153.803998 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -538.278860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.278860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.848758 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -142.049 Base-Backbone interact. energy: 0.818 local terms energy: -139.608366 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -41.281 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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -526.433131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.433131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.225172 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.170 local terms energy: -134.949750 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -514.150733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.150733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.791243 (E_RNA) where: Base-Base interactions energy: -380.284 where: short stacking energy: -133.456 Base-Backbone interact. energy: 1.733 local terms energy: -137.517485 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -500.571710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.571710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.559424 (E_RNA) where: Base-Base interactions energy: -378.693 where: short stacking energy: -140.862 Base-Backbone interact. energy: 0.440 local terms energy: -123.306817 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -490.714940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.714940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.794939 (E_RNA) where: Base-Base interactions energy: -360.774 where: short stacking energy: -126.016 Base-Backbone interact. energy: -1.094 local terms energy: -132.926628 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -391.211575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.211575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.003624 (E_RNA) where: Base-Base interactions energy: -287.386 where: short stacking energy: -107.881 Base-Backbone interact. energy: -1.750 local terms energy: -113.866954 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 11.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -604.914091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.053577 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.196 local terms energy: -170.107570 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.226 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: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -600.949979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.949979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440517 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.123 local terms energy: -168.188284 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -600.279568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.279568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.658042 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.163 local terms energy: -165.693579 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -531.438798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.438798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.733176 (E_RNA) where: Base-Base interactions energy: -389.498 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.942 local terms energy: -142.292544 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 1.294 (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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -537.242102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.242102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.167253 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -147.929 Base-Backbone interact. energy: 1.242 local terms energy: -141.039753 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -39.377 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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -540.041216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.041216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986355 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -145.194 Base-Backbone interact. energy: 2.239 local terms energy: -139.751812 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -40.930 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -516.047648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.047648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.674977 (E_RNA) where: Base-Base interactions energy: -374.595 where: short stacking energy: -136.978 Base-Backbone interact. energy: -0.174 local terms energy: -144.906079 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -500.170026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.170026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.694562 (E_RNA) where: Base-Base interactions energy: -384.097 where: short stacking energy: -138.121 Base-Backbone interact. energy: 3.240 local terms energy: -119.837669 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -37.155 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: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -451.917299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.917299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.687916 (E_RNA) where: Base-Base interactions energy: -343.195 where: short stacking energy: -117.373 Base-Backbone interact. energy: 0.644 local terms energy: -113.136217 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -487.850409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.850409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.024427 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -133.890 Base-Backbone interact. energy: -2.048 local terms energy: -117.716341 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -38.811 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: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -594.384882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.627164 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.007 local terms energy: -155.085234 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -51.638 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -602.752127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.967740 (E_RNA) where: Base-Base interactions energy: -439.757 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.002 local terms energy: -163.208323 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.923 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: 193 Temperature: 1.000000 Total energy: -588.509763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.134592 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.001 local terms energy: -165.162672 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -535.685291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.685291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030451 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.184 local terms energy: -130.520213 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -537.495778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.495778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487170 (E_RNA) where: Base-Base interactions energy: -396.348 where: short stacking energy: -147.833 Base-Backbone interact. energy: -1.925 local terms energy: -142.778615 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -512.102378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.102378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.542268 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -127.600 Base-Backbone interact. energy: -0.553 local terms energy: -136.043978 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -522.841918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.841918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.497107 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -137.767 Base-Backbone interact. energy: 1.330 local terms energy: -134.157673 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -500.568747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.568747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.194063 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.389 local terms energy: -126.304910 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -460.536031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.536031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.343164 (E_RNA) where: Base-Base interactions energy: -348.803 where: short stacking energy: -116.964 Base-Backbone interact. energy: 1.457 local terms energy: -113.997423 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -29.501 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -468.464470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.464470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.869686 (E_RNA) where: Base-Base interactions energy: -354.869 where: short stacking energy: -128.710 Base-Backbone interact. energy: -1.037 local terms energy: -118.963325 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 6.405 (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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -606.917684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.917684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.096995 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.001 local terms energy: -174.098428 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.742689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.742689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095309 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.015 local terms energy: -162.851156 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -597.493382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.493382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672407 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.002 local terms energy: -162.676439 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -546.633588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.649490 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -152.826 Base-Backbone interact. energy: 0.456 local terms energy: -143.901407 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -531.538778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.448429 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.930 local terms energy: -142.740914 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -525.092455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.092455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.443450 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -142.459 Base-Backbone interact. energy: -1.240 local terms energy: -138.274953 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -511.512388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.512388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784436 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -141.792 Base-Backbone interact. energy: 2.414 local terms energy: -139.628501 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -515.244287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.244287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.732773 (E_RNA) where: Base-Base interactions energy: -375.767 where: short stacking energy: -131.758 Base-Backbone interact. energy: -0.581 local terms energy: -140.384483 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -491.678376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.678376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.861273 (E_RNA) where: Base-Base interactions energy: -367.621 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.837 local terms energy: -129.403025 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -439.588402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.588402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.141532 (E_RNA) where: Base-Base interactions energy: -328.744 where: short stacking energy: -100.384 Base-Backbone interact. energy: -0.129 local terms energy: -114.268416 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 3.553 (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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -605.551432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.551432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.720472 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.001 local terms energy: -169.160742 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -595.967761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.967761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342426 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.009 local terms energy: -161.751643 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.004 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -592.768017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.768017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315065 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.002 local terms energy: -167.535805 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -533.257999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.257999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.159363 (E_RNA) where: Base-Base interactions energy: -389.637 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.270 local terms energy: -148.716331 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -535.501386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.474915 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.095 local terms energy: -138.319809 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -527.302870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.302870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.082979 (E_RNA) where: Base-Base interactions energy: -386.794 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.792 local terms energy: -143.496852 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -498.632114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.632114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.220803 (E_RNA) where: Base-Base interactions energy: -370.656 where: short stacking energy: -135.578 Base-Backbone interact. energy: -0.994 local terms energy: -128.570429 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -497.759595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.759595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963701 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -136.211 Base-Backbone interact. energy: -1.368 local terms energy: -122.661441 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -511.572714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.572714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.084875 (E_RNA) where: Base-Base interactions energy: -382.471 where: short stacking energy: -142.450 Base-Backbone interact. energy: 0.565 local terms energy: -131.178820 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -483.420510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.420510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.983273 (E_RNA) where: Base-Base interactions energy: -356.554 where: short stacking energy: -127.071 Base-Backbone interact. energy: -1.069 local terms energy: -128.489561 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -598.818097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207749 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.002 local terms energy: -163.385912 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -586.112425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.254118 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.016 local terms energy: -157.407216 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.583441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.583441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644853 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.005 local terms energy: -164.061682 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -537.626486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.626486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.411951 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -143.463 Base-Backbone interact. energy: 0.825 local terms energy: -147.220955 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -534.725027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.725027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.617144 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.005 local terms energy: -136.106578 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -38.820 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -543.199023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.199023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.486062 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -147.051 Base-Backbone interact. energy: 3.002 local terms energy: -135.152460 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -38.464 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -514.832254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.832254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.586545 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -133.117 Base-Backbone interact. energy: -1.788 local terms energy: -141.417951 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -507.554577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.554577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.877785 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -136.840 Base-Backbone interact. energy: -0.716 local terms energy: -128.264685 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -36.805 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: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -504.724637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.724637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.506836 (E_RNA) where: Base-Base interactions energy: -376.529 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.567 local terms energy: -129.410438 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -40.799 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -471.548203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.548203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.075403 (E_RNA) where: Base-Base interactions energy: -339.716 where: short stacking energy: -125.345 Base-Backbone interact. energy: -1.314 local terms energy: -133.045135 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -36.148 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -605.885764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.038570 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.156 local terms energy: -166.954874 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -591.690223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457477 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.004 local terms energy: -163.132118 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -586.074125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.224859 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.015 local terms energy: -153.783033 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.590 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -538.728179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.728179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152417 (E_RNA) where: Base-Base interactions energy: -392.345 where: short stacking energy: -145.614 Base-Backbone interact. energy: 0.254 local terms energy: -148.061963 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -541.061968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.061968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.226393 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -145.155 Base-Backbone interact. energy: 1.027 local terms energy: -136.475068 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.164 (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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -528.313714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.313714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.642961 (E_RNA) where: Base-Base interactions energy: -391.670 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.165 local terms energy: -137.807564 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -520.991243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.991243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.713759 (E_RNA) where: Base-Base interactions energy: -384.148 where: short stacking energy: -134.111 Base-Backbone interact. energy: -1.641 local terms energy: -138.925235 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -505.863611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.863611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.195250 (E_RNA) where: Base-Base interactions energy: -371.459 where: short stacking energy: -137.378 Base-Backbone interact. energy: 0.911 local terms energy: -136.646677 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -493.765194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.765194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.604382 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.848 local terms energy: -126.947876 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -436.166101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.166101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.125861 (E_RNA) where: Base-Base interactions energy: -334.436 where: short stacking energy: -125.227 Base-Backbone interact. energy: 3.330 local terms energy: -110.019926 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.223996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.223996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.810235 (E_RNA) where: Base-Base interactions energy: -442.848 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.000 local terms energy: -164.962443 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -51.091 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -591.574391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870856 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.001 local terms energy: -157.919575 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -576.075765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.439050 (E_RNA) where: Base-Base interactions energy: -422.087 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.132 local terms energy: -154.220477 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.507 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -542.582880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.582880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.094383 (E_RNA) where: Base-Base interactions energy: -398.437 where: short stacking energy: -142.566 Base-Backbone interact. energy: 7.297 local terms energy: -151.954278 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -39.680 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -531.208455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.208455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.957735 (E_RNA) where: Base-Base interactions energy: -388.002 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.600 local terms energy: -143.355996 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -37.378 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: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -537.585623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.123209 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -144.611 Base-Backbone interact. energy: -1.254 local terms energy: -138.716798 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.538 (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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -507.891086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.891086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.255102 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.001 local terms energy: -134.949596 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -519.296472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.296472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.225591 (E_RNA) where: Base-Base interactions energy: -389.956 where: short stacking energy: -144.079 Base-Backbone interact. energy: 0.883 local terms energy: -133.153003 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -442.609411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.609411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.609677 (E_RNA) where: Base-Base interactions energy: -321.787 where: short stacking energy: -117.584 Base-Backbone interact. energy: -1.374 local terms energy: -125.448881 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 6.000 (S_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: 198 Temperature: 1.350000 Total energy: -492.134975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.134975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.751492 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -125.985 Base-Backbone interact. energy: 0.436 local terms energy: -128.673370 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -602.945505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148543 (E_RNA) where: Base-Base interactions energy: -438.591 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.557382 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.870 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -595.410286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.653392 (E_RNA) where: Base-Base interactions energy: -441.700 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.010 local terms energy: -154.422548 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -583.954383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.052156 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.004 local terms energy: -160.641669 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -530.878765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.878765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.900308 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.304 local terms energy: -130.129085 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -541.927290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.927290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.731247 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -143.777 Base-Backbone interact. energy: 0.280 local terms energy: -136.205643 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -41.327 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -509.517716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.517716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.424465 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -141.235 Base-Backbone interact. energy: 0.054 local terms energy: -130.889423 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -526.265740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.265740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.213698 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -144.511 Base-Backbone interact. energy: 3.464 local terms energy: -139.845205 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -504.724341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.724341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.697243 (E_RNA) where: Base-Base interactions energy: -362.833 where: short stacking energy: -133.442 Base-Backbone interact. energy: 0.448 local terms energy: -145.312341 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 2.973 (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: 199 Temperature: 1.300000 Total energy: -447.315549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.315549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.075130 (E_RNA) where: Base-Base interactions energy: -339.602 where: short stacking energy: -127.967 Base-Backbone interact. energy: -1.321 local terms energy: -115.321923 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -480.738000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.738000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.575163 (E_RNA) where: Base-Base interactions energy: -365.879 where: short stacking energy: -134.439 Base-Backbone interact. energy: 3.268 local terms energy: -118.964207 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -35.793 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: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -587.553288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.553288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.796465 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.035 local terms energy: -162.789873 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -599.109822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401197 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.001 local terms energy: -164.594460 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -51.204 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -584.697277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.697277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100563 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.278 local terms energy: -165.140118 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -514.386762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.386762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.786601 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -134.087 Base-Backbone interact. energy: -1.080 local terms energy: -135.894603 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -531.715916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.715916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.446090 (E_RNA) where: Base-Base interactions energy: -383.828 where: short stacking energy: -138.141 Base-Backbone interact. energy: -0.768 local terms energy: -148.850546 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -519.666298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.666298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.615693 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.674 local terms energy: -142.748729 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -520.415599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.415599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.485405 (E_RNA) where: Base-Base interactions energy: -385.602 where: short stacking energy: -140.848 Base-Backbone interact. energy: 0.358 local terms energy: -137.010424 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -484.932276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.838352 (E_RNA) where: Base-Base interactions energy: -360.585 where: short stacking energy: -128.832 Base-Backbone interact. energy: -2.588 local terms energy: -129.665974 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -502.222901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.222901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.322441 (E_RNA) where: Base-Base interactions energy: -370.995 where: short stacking energy: -128.727 Base-Backbone interact. energy: -0.993 local terms energy: -131.334354 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -438.601389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.601389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.290093 (E_RNA) where: Base-Base interactions energy: -320.157 where: short stacking energy: -108.909 Base-Backbone interact. energy: 0.820 local terms energy: -127.952759 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -598.859262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334394 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.001 local terms energy: -162.137450 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -589.719644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075641 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.000 local terms energy: -159.113699 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -47.255 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -592.629915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.629915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.901517 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -158.603926 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -539.787607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.787607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525733 (E_RNA) where: Base-Base interactions energy: -393.054 where: short stacking energy: -141.409 Base-Backbone interact. energy: -2.088 local terms energy: -146.383080 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 1.738 (S_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: 201 Temperature: 1.100000 Total energy: -521.020576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.020576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471657 (E_RNA) where: Base-Base interactions energy: -389.534 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.559 local terms energy: -132.589969 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -530.751404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.751404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.490973 (E_RNA) where: Base-Base interactions energy: -388.624 where: short stacking energy: -142.592 Base-Backbone interact. energy: 0.593 local terms energy: -145.165895 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -497.012375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.012375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.725429 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -133.586 Base-Backbone interact. energy: -0.097 local terms energy: -121.629048 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -486.814892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.814892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.957629 (E_RNA) where: Base-Base interactions energy: -365.527 where: short stacking energy: -135.032 Base-Backbone interact. energy: -0.879 local terms energy: -122.551279 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -504.363046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.363046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.036286 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -134.800 Base-Backbone interact. energy: -1.308 local terms energy: -114.652673 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -427.849762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.849762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.739843 (E_RNA) where: Base-Base interactions energy: -332.753 where: short stacking energy: -111.280 Base-Backbone interact. energy: 0.192 local terms energy: -100.179097 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -594.735194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111020 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.060 local terms energy: -162.320009 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.376 (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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -595.333779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.333779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476127 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.001 local terms energy: -161.348057 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.024 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: 202 Temperature: 1.000000 Total energy: -591.310160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.310160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.669857 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.001 local terms energy: -158.457524 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.681 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -544.479267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.479267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782637 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.729 local terms energy: -153.563273 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 1.303 (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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -533.775692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.775692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.809934 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -142.499 Base-Backbone interact. energy: 0.560 local terms energy: -143.015587 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -510.298601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.298601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.350968 (E_RNA) where: Base-Base interactions energy: -377.697 where: short stacking energy: -138.049 Base-Backbone interact. energy: -1.348 local terms energy: -132.306131 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -498.309389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.309389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.776655 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -132.306 Base-Backbone interact. energy: -0.788 local terms energy: -126.671817 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -478.582983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.582983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.456816 (E_RNA) where: Base-Base interactions energy: -366.326 where: short stacking energy: -139.672 Base-Backbone interact. energy: 0.473 local terms energy: -117.603604 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -482.503832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.503832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.353028 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -136.364 Base-Backbone interact. energy: -2.523 local terms energy: -108.883961 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -410.445214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.445214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.479087 (E_RNA) where: Base-Base interactions energy: -311.247 where: short stacking energy: -109.848 Base-Backbone interact. energy: -0.325 local terms energy: -107.907035 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 9.034 (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: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -596.484533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.484533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.610724 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.059 local terms energy: -165.374813 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -594.723714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.495415 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.001 local terms energy: -170.208683 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.894 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: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -593.820995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056878 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.279 local terms energy: -160.534472 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -543.862945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.862945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.542411 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -144.505 Base-Backbone interact. energy: -0.024 local terms energy: -145.079136 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -39.173 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: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -525.281677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.281677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.651753 (E_RNA) where: Base-Base interactions energy: -383.471 where: short stacking energy: -140.901 Base-Backbone interact. energy: 1.141 local terms energy: -145.322139 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 2.370 (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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -516.897822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.871226 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -141.933 Base-Backbone interact. energy: 1.337 local terms energy: -142.374137 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -511.027150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.027150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.003530 (E_RNA) where: Base-Base interactions energy: -383.886 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.480 local terms energy: -127.637615 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -517.842804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.842804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.552264 (E_RNA) where: Base-Base interactions energy: -389.530 where: short stacking energy: -143.937 Base-Backbone interact. energy: 1.820 local terms energy: -134.842965 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 4.709 (S_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: 203 Temperature: 1.300000 Total energy: -484.233289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.903148 (E_RNA) where: Base-Base interactions energy: -372.700 where: short stacking energy: -134.508 Base-Backbone interact. energy: 2.565 local terms energy: -115.767712 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 1.670 (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: 203 Temperature: 1.350000 Total energy: -410.186290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.186290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.948241 (E_RNA) where: Base-Base interactions energy: -317.009 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.210 local terms energy: -104.729877 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 11.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -601.195730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.195730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.266236 (E_RNA) where: Base-Base interactions energy: -445.431 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.002 local terms energy: -155.833019 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -591.225857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383686 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -163.893 Base-Backbone interact. energy: 0.331 local terms energy: -160.141790 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -592.746692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419623 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.242 local terms energy: -162.476532 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -52.929 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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -541.580712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.580712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561993 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.824 local terms energy: -139.224053 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -526.680172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.680172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.276092 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -136.833 Base-Backbone interact. energy: 2.074 local terms energy: -138.506091 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -526.218323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.218323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.491330 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -143.890 Base-Backbone interact. energy: 0.237 local terms energy: -137.826514 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -518.645984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.645984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471661 (E_RNA) where: Base-Base interactions energy: -381.021 where: short stacking energy: -131.364 Base-Backbone interact. energy: -1.138 local terms energy: -140.312998 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -521.986054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.657979 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -142.319 Base-Backbone interact. energy: 2.761 local terms energy: -137.819720 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -38.454 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -446.619143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.619143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.208950 (E_RNA) where: Base-Base interactions energy: -341.385 where: short stacking energy: -118.032 Base-Backbone interact. energy: 0.372 local terms energy: -108.195815 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -444.597711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.597711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.765276 (E_RNA) where: Base-Base interactions energy: -331.916 where: short stacking energy: -120.237 Base-Backbone interact. energy: 1.117 local terms energy: -120.596107 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -596.503440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.503440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.725809 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.009 local terms energy: -161.879055 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -594.204511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515149 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.178 local terms energy: -157.757275 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -576.360927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.360927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.706476 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.017 local terms energy: -146.430702 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -49.451 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: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -551.030156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.030156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.084026 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.068 local terms energy: -147.583381 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -519.215220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.215220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254041 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -138.286 Base-Backbone interact. energy: -2.348 local terms energy: -133.784737 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -523.189845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.923113 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -142.462 Base-Backbone interact. energy: 2.399 local terms energy: -144.197638 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -515.348332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.348332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.812424 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -134.413 Base-Backbone interact. energy: -0.140 local terms energy: -144.085885 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -514.716144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.716144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455917 (E_RNA) where: Base-Base interactions energy: -381.657 where: short stacking energy: -142.944 Base-Backbone interact. energy: 0.887 local terms energy: -135.686005 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -445.268245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.268245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.512126 (E_RNA) where: Base-Base interactions energy: -323.917 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.375 local terms energy: -128.219843 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -34.803 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -474.874910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.874910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.568553 (E_RNA) where: Base-Base interactions energy: -348.830 where: short stacking energy: -130.644 Base-Backbone interact. energy: -0.703 local terms energy: -130.273036 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -602.809839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.809839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139429 (E_RNA) where: Base-Base interactions energy: -438.712 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.014 local terms energy: -164.413869 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -600.536000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160820 (E_RNA) where: Base-Base interactions energy: -438.411 where: short stacking energy: -166.456 Base-Backbone interact. energy: 0.298 local terms energy: -163.047961 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -549.400302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.400302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.715188 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -150.151 Base-Backbone interact. energy: 0.194 local terms energy: -138.813075 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -571.352425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.352425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904955 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.007 local terms energy: -158.619686 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -513.151266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.151266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.482825 (E_RNA) where: Base-Base interactions energy: -394.096 where: short stacking energy: -150.877 Base-Backbone interact. energy: -1.490 local terms energy: -123.425324 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -9.616 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -517.674054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.674054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.832721 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -144.562 Base-Backbone interact. energy: -1.023 local terms energy: -130.462756 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 1.159 (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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -524.519971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.519971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.229429 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.179 local terms energy: -136.118343 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -41.820 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -514.132866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.695933 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -138.810 Base-Backbone interact. energy: 2.463 local terms energy: -127.212667 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -40.594 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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -486.934402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.934402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.087641 (E_RNA) where: Base-Base interactions energy: -368.939 where: short stacking energy: -135.752 Base-Backbone interact. energy: -0.646 local terms energy: -121.218952 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -438.474758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.474758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.463776 (E_RNA) where: Base-Base interactions energy: -337.693 where: short stacking energy: -120.446 Base-Backbone interact. energy: 0.728 local terms energy: -111.498614 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 9.989 (S_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: 207 Temperature: 0.900000 Total energy: -609.994598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.994598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197452 (E_RNA) where: Base-Base interactions energy: -441.917 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.041 local terms energy: -168.239367 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -590.482878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633271 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.002 local terms energy: -159.729201 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -547.630169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.630169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480919 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.427 local terms energy: -142.123308 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 1.851 (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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -544.519356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.519356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650574 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -140.391 Base-Backbone interact. energy: 0.945 local terms energy: -146.073774 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -566.909563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.909563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487377 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.002 local terms energy: -144.855689 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.717 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -518.330940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.330940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.523311 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -138.842 Base-Backbone interact. energy: -1.268 local terms energy: -134.857464 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -39.274 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: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -532.421114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.421114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.113940 (E_RNA) where: Base-Base interactions energy: -389.271 where: short stacking energy: -136.580 Base-Backbone interact. energy: 0.132 local terms energy: -143.975674 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -38.311 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -499.010775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.010775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.369693 (E_RNA) where: Base-Base interactions energy: -380.391 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.014 local terms energy: -118.964876 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -487.209853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.209853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.240906 (E_RNA) where: Base-Base interactions energy: -365.810 where: short stacking energy: -136.096 Base-Backbone interact. energy: 1.217 local terms energy: -126.648186 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -437.632429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.632429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.537016 (E_RNA) where: Base-Base interactions energy: -325.495 where: short stacking energy: -120.926 Base-Backbone interact. energy: 1.254 local terms energy: -123.892809 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -602.678067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.678067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920991 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.000 local terms energy: -164.004885 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -590.314957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.314957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.749735 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.002 local terms energy: -157.341969 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -557.946152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.946152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482666 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.572 local terms energy: -138.390832 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -535.750682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.750682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.531073 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -151.915 Base-Backbone interact. energy: 0.801 local terms energy: -130.442588 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 2.780 (S_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: 208 Temperature: 1.100000 Total energy: -527.355376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.355376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.910145 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -145.382 Base-Backbone interact. energy: 2.084 local terms energy: -145.842488 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -559.209419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.209419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277234 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.245 local terms energy: -143.673840 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -48.224 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -520.954599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.954599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.494889 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.494 local terms energy: -121.975118 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -494.637702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.637702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.435983 (E_RNA) where: Base-Base interactions energy: -371.003 where: short stacking energy: -130.727 Base-Backbone interact. energy: 5.505 local terms energy: -131.938128 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -434.556032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.556032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.777865 (E_RNA) where: Base-Base interactions energy: -327.299 where: short stacking energy: -110.237 Base-Backbone interact. energy: -0.441 local terms energy: -116.355184 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -482.589828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.589828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.168698 (E_RNA) where: Base-Base interactions energy: -362.031 where: short stacking energy: -128.071 Base-Backbone interact. energy: 0.158 local terms energy: -126.295234 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -599.288749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.288749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559464 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.002 local terms energy: -163.263612 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.799 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -569.892360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.661905 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -157.927 Base-Backbone interact. energy: 1.363 local terms energy: -149.301574 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -592.825816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.825816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.090179 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.009 local terms energy: -167.390079 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.862 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: 209 Temperature: 1.050000 Total energy: -544.188547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.185894 (E_RNA) where: Base-Base interactions energy: -389.944 where: short stacking energy: -140.255 Base-Backbone interact. energy: -0.559 local terms energy: -155.682621 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -518.952917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.952917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.742566 (E_RNA) where: Base-Base interactions energy: -386.856 where: short stacking energy: -138.732 Base-Backbone interact. energy: 0.411 local terms energy: -133.988954 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -572.987357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.987357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200867 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.049 local terms energy: -153.069826 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -516.427631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.427631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.436320 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -137.833 Base-Backbone interact. energy: 4.134 local terms energy: -128.455873 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -491.011624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.011624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.808146 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -142.286 Base-Backbone interact. energy: 0.151 local terms energy: -110.422198 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -426.598028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.598028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.786378 (E_RNA) where: Base-Base interactions energy: -324.562 where: short stacking energy: -115.450 Base-Backbone interact. energy: 0.586 local terms energy: -107.810418 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 5.188 (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: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -484.295155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.295155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.799264 (E_RNA) where: Base-Base interactions energy: -362.465 where: short stacking energy: -126.643 Base-Backbone interact. energy: -0.802 local terms energy: -123.531545 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -596.482025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.482025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760203 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -167.338985 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -564.303034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.303034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.852586 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -150.504 Base-Backbone interact. energy: 0.635 local terms energy: -151.389852 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -40.246 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: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -585.484711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.484711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.535951 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.302 local terms energy: -159.540847 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.308 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -534.461949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.461949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.274900 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.680 local terms energy: -143.740408 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 4.813 (S_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: 210 Temperature: 1.100000 Total energy: -566.284987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.965951 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.080 local terms energy: -143.664991 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -535.479830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.345385 (E_RNA) where: Base-Base interactions energy: -396.174 where: short stacking energy: -143.869 Base-Backbone interact. energy: 0.302 local terms energy: -143.391950 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -509.296297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.296297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.491474 (E_RNA) where: Base-Base interactions energy: -375.385 where: short stacking energy: -133.559 Base-Backbone interact. energy: -0.438 local terms energy: -134.668881 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -498.788776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.788776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.690548 (E_RNA) where: Base-Base interactions energy: -384.088 where: short stacking energy: -144.275 Base-Backbone interact. energy: -1.369 local terms energy: -118.233012 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -500.072079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.072079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.323956 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -136.799 Base-Backbone interact. energy: 6.702 local terms energy: -131.959739 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -424.894666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.894666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.313867 (E_RNA) where: Base-Base interactions energy: -319.863 where: short stacking energy: -103.050 Base-Backbone interact. energy: 0.824 local terms energy: -109.274870 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -602.015984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.397178 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.002 local terms energy: -167.296446 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.219 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -592.238286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.238286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.448052 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.259 local terms energy: -159.883465 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -544.953801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.953801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833610 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.017 local terms energy: -146.637951 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -572.031662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.392466 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.013 local terms energy: -151.222869 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -524.467323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.467323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.554400 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -133.880 Base-Backbone interact. energy: -2.013 local terms energy: -148.929052 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.087 (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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -520.666219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.666219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.073637 (E_RNA) where: Base-Base interactions energy: -378.746 where: short stacking energy: -138.710 Base-Backbone interact. energy: -1.528 local terms energy: -141.799594 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -517.016181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.016181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.830738 (E_RNA) where: Base-Base interactions energy: -394.145 where: short stacking energy: -147.679 Base-Backbone interact. energy: 2.999 local terms energy: -130.416860 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -491.496644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.496644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.220050 (E_RNA) where: Base-Base interactions energy: -369.821 where: short stacking energy: -129.610 Base-Backbone interact. energy: 0.718 local terms energy: -126.390804 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -495.812852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.812852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045999 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -137.719 Base-Backbone interact. energy: 0.874 local terms energy: -127.471268 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -418.570416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.570416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.442404 (E_RNA) where: Base-Base interactions energy: -314.545 where: short stacking energy: -108.966 Base-Backbone interact. energy: 1.051 local terms energy: -117.948700 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 12.872 (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: 212 Temperature: 0.900000 Total energy: -607.492541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.492541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.728585 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.044 local terms energy: -161.671447 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -594.351333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.351333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740053 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.001 local terms energy: -155.323927 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -583.996846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.996846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215187 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.003 local terms energy: -149.955668 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -548.160775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.160775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.776383 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -143.034 Base-Backbone interact. energy: -0.546 local terms energy: -145.847128 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -526.831302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.831302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.301275 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -141.026 Base-Backbone interact. energy: -2.018 local terms energy: -138.240049 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -514.949066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.949066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.675843 (E_RNA) where: Base-Base interactions energy: -376.558 where: short stacking energy: -139.158 Base-Backbone interact. energy: -1.961 local terms energy: -139.157031 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 2.727 (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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -512.438619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.438619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.665358 (E_RNA) where: Base-Base interactions energy: -383.513 where: short stacking energy: -141.926 Base-Backbone interact. energy: 1.325 local terms energy: -135.473903 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.996 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -506.538963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.538963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.462324 (E_RNA) where: Base-Base interactions energy: -371.659 where: short stacking energy: -136.974 Base-Backbone interact. energy: 0.183 local terms energy: -138.604906 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -485.166135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.166135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.087462 (E_RNA) where: Base-Base interactions energy: -372.766 where: short stacking energy: -130.312 Base-Backbone interact. energy: 0.263 local terms energy: -117.585275 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -409.297724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.297724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.358904 (E_RNA) where: Base-Base interactions energy: -301.222 where: short stacking energy: -108.515 Base-Backbone interact. energy: -0.152 local terms energy: -115.984630 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -602.720933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148467 (E_RNA) where: Base-Base interactions energy: -433.929 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.042 local terms energy: -169.178097 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.904 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -591.429960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.429960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501369 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.046 local terms energy: -159.256982 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -580.824233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995456 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.167 local terms energy: -157.452908 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -533.915210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.915210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.761861 (E_RNA) where: Base-Base interactions energy: -393.197 where: short stacking energy: -149.308 Base-Backbone interact. energy: -1.712 local terms energy: -139.852423 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -528.499528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.499528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.476496 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -140.795 Base-Backbone interact. energy: 0.736 local terms energy: -142.697705 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -40.061 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: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -523.224650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.224650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.296426 (E_RNA) where: Base-Base interactions energy: -384.372 where: short stacking energy: -147.601 Base-Backbone interact. energy: -1.298 local terms energy: -138.626686 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 1.072 (S_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: 213 Temperature: 1.200000 Total energy: -508.233155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.233155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.930867 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.528 local terms energy: -125.368195 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -495.562080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.562080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871680 (E_RNA) where: Base-Base interactions energy: -366.510 where: short stacking energy: -137.882 Base-Backbone interact. energy: 0.483 local terms energy: -134.005504 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -492.668675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.668675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.945470 (E_RNA) where: Base-Base interactions energy: -358.725 where: short stacking energy: -138.852 Base-Backbone interact. energy: -1.289 local terms energy: -134.931904 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -41.016 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -403.368206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.368206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.798378 (E_RNA) where: Base-Base interactions energy: -316.181 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.223 local terms energy: -97.394121 where: bonds (distance) C4'-P energy: -6.112 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -600.687182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.831788 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.004 local terms energy: -159.926722 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -599.769705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.769705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211758 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.122 local terms energy: -157.276015 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -587.661639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824763 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.575 local terms energy: -158.221552 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.830 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -534.544251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.544251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.769080 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -147.558 Base-Backbone interact. energy: 3.429 local terms energy: -141.528681 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -555.575510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.575510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885550 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -151.650 Base-Backbone interact. energy: 0.385 local terms energy: -152.808318 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -524.353253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.353253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192122 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -140.509 Base-Backbone interact. energy: 0.307 local terms energy: -133.670130 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -520.345814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.345814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.168533 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -148.773 Base-Backbone interact. energy: 0.961 local terms energy: -123.028562 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -465.405256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.405256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.936663 (E_RNA) where: Base-Base interactions energy: -346.949 where: short stacking energy: -119.739 Base-Backbone interact. energy: -0.587 local terms energy: -121.691494 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -448.488075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.488075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.345312 (E_RNA) where: Base-Base interactions energy: -341.304 where: short stacking energy: -119.847 Base-Backbone interact. energy: -0.358 local terms energy: -113.684021 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -479.874824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.874824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.659155 (E_RNA) where: Base-Base interactions energy: -360.580 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.696 local terms energy: -123.383583 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 4.784 (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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -601.975148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.975148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.165593 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.002 local terms energy: -160.711136 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -599.420797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.800370 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.245 local terms energy: -162.867498 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -588.395264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.395264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877572 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.163 local terms energy: -156.910318 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.482 (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: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -555.512503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.512503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713229 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -152.440 Base-Backbone interact. energy: 1.997 local terms energy: -142.358156 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -43.294 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -508.721433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.721433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.254876 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.680 local terms energy: -124.032309 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -525.734811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.734811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.510221 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -142.561 Base-Backbone interact. energy: 1.555 local terms energy: -136.824506 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -522.585751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.585751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.163545 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -132.650 Base-Backbone interact. energy: 1.603 local terms energy: -139.736632 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -474.475150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.475150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.164926 (E_RNA) where: Base-Base interactions energy: -356.716 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.457 local terms energy: -118.991842 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -489.556629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.556629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.416185 (E_RNA) where: Base-Base interactions energy: -369.473 where: short stacking energy: -137.557 Base-Backbone interact. energy: 1.446 local terms energy: -124.034218 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -472.445411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.445411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.984870 (E_RNA) where: Base-Base interactions energy: -348.540 where: short stacking energy: -126.224 Base-Backbone interact. energy: 2.040 local terms energy: -126.484484 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -37.962 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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -600.104124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.244196 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.000 local terms energy: -157.876434 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -597.217776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.217776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.684075 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.279 local terms energy: -161.276749 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -582.346715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.759612 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.008 local terms energy: -164.280009 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -553.389804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.389804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.019501 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -150.299 Base-Backbone interact. energy: 3.280 local terms energy: -147.781552 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -528.224903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.224903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516512 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.205 local terms energy: -137.047677 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -40.794 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: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -508.026038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.026038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521831 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -136.795 Base-Backbone interact. energy: 0.906 local terms energy: -129.423657 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -517.370832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.370832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.089030 (E_RNA) where: Base-Base interactions energy: -382.524 where: short stacking energy: -144.651 Base-Backbone interact. energy: 3.230 local terms energy: -143.039505 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -470.445344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.445344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.631065 (E_RNA) where: Base-Base interactions energy: -344.428 where: short stacking energy: -114.653 Base-Backbone interact. energy: 0.465 local terms energy: -127.667867 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -33.342 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -491.640357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.640357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.243928 (E_RNA) where: Base-Base interactions energy: -369.344 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.260 local terms energy: -127.090783 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -478.628697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.628697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.866298 (E_RNA) where: Base-Base interactions energy: -361.188 where: short stacking energy: -135.384 Base-Backbone interact. energy: 0.441 local terms energy: -120.119228 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -599.567692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.567692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218122 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.156 local terms energy: -161.158430 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -594.086404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.086404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.265567 (E_RNA) where: Base-Base interactions energy: -432.902 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.001 local terms energy: -162.050219 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -591.598298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.598298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.788635 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.001 local terms energy: -156.951486 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -545.018175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.018175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215809 (E_RNA) where: Base-Base interactions energy: -405.809 where: short stacking energy: -144.519 Base-Backbone interact. energy: 1.071 local terms energy: -141.477405 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -529.765326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.765326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.979257 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -153.826 Base-Backbone interact. energy: 1.586 local terms energy: -134.180011 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -529.189265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.189265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.878920 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -131.681 Base-Backbone interact. energy: 2.230 local terms energy: -145.094610 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -508.193589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.455429 (E_RNA) where: Base-Base interactions energy: -375.741 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.805 local terms energy: -132.909200 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 1.262 (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: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -514.629438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.629438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.636101 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -142.496 Base-Backbone interact. energy: 2.558 local terms energy: -122.371596 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -472.615805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.615805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.494994 (E_RNA) where: Base-Base interactions energy: -352.273 where: short stacking energy: -123.786 Base-Backbone interact. energy: 0.712 local terms energy: -123.934233 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -464.497715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.497715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.106881 (E_RNA) where: Base-Base interactions energy: -348.072 where: short stacking energy: -123.642 Base-Backbone interact. energy: 2.333 local terms energy: -122.368281 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 3.609 (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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -599.968478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.968478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437377 (E_RNA) where: Base-Base interactions energy: -431.695 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.001 local terms energy: -169.741647 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.386 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: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -591.602396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.602396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.814773 (E_RNA) where: Base-Base interactions energy: -436.533 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.280 local terms energy: -155.002089 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -587.699765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.699765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866520 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.454 local terms energy: -153.973690 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -51.415 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: 218 Temperature: 1.050000 Total energy: -548.363157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.363157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.009265 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.515 local terms energy: -137.047579 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -39.652 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -547.596540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.045448 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -153.745 Base-Backbone interact. energy: 1.896 local terms energy: -138.252084 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -521.694737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.694737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.625381 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.659 local terms energy: -134.014693 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -522.808742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.808742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619085 (E_RNA) where: Base-Base interactions energy: -387.431 where: short stacking energy: -142.596 Base-Backbone interact. energy: -1.589 local terms energy: -134.599339 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -38.278 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -511.060143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.060143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.320488 (E_RNA) where: Base-Base interactions energy: -377.573 where: short stacking energy: -134.430 Base-Backbone interact. energy: 0.869 local terms energy: -136.616451 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -484.801987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.801987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.369598 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -127.059 Base-Backbone interact. energy: -1.380 local terms energy: -126.871850 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -473.607348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.607348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.081126 (E_RNA) where: Base-Base interactions energy: -356.845 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.782 local terms energy: -121.691448 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -599.315791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.315791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.894682 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.046 local terms energy: -164.494027 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -47.799 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: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -591.344317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.344317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.487284 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.280 local terms energy: -160.976881 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -586.189751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.189751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510999 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.043 local terms energy: -155.158678 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -540.424234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.424234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.105632 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -143.784 Base-Backbone interact. energy: 0.860 local terms energy: -141.320718 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -543.246329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.246329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089714 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.973 local terms energy: -141.066857 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -41.162 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -518.258944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.258944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.148965 (E_RNA) where: Base-Base interactions energy: -382.365 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.630 local terms energy: -139.432880 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -502.922909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.922909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.567752 (E_RNA) where: Base-Base interactions energy: -372.674 where: short stacking energy: -134.123 Base-Backbone interact. energy: 1.451 local terms energy: -136.564009 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -505.182249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.182249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.451562 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -136.747 Base-Backbone interact. energy: 3.593 local terms energy: -127.881728 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -489.049368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.049368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.855996 (E_RNA) where: Base-Base interactions energy: -374.274 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.599 local terms energy: -116.982160 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -479.719577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956302 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -132.680 Base-Backbone interact. energy: 5.876 local terms energy: -120.768301 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -599.832944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.008603 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.239 local terms energy: -161.462753 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.656 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: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -594.018084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119261 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.002 local terms energy: -151.975133 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.100 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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -572.289028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226820 (E_RNA) where: Base-Base interactions energy: -417.648 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.019 local terms energy: -157.336152 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -540.851114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.851114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027984 (E_RNA) where: Base-Base interactions energy: -390.297 where: short stacking energy: -139.830 Base-Backbone interact. energy: -1.368 local terms energy: -150.363156 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -542.369127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.369127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.737558 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -145.054 Base-Backbone interact. energy: 0.236 local terms energy: -138.057696 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -40.289 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -522.481569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.481569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.069539 (E_RNA) where: Base-Base interactions energy: -384.573 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.317 local terms energy: -139.180120 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -510.967372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.707930 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -137.579 Base-Backbone interact. energy: 2.755 local terms energy: -139.597821 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -503.220629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.220629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.741775 (E_RNA) where: Base-Base interactions energy: -383.851 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.042 local terms energy: -122.203528 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -495.287322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.287322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.436126 (E_RNA) where: Base-Base interactions energy: -364.374 where: short stacking energy: -131.943 Base-Backbone interact. energy: -0.071 local terms energy: -132.991516 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -466.741133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.741133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.301798 (E_RNA) where: Base-Base interactions energy: -349.534 where: short stacking energy: -123.640 Base-Backbone interact. energy: 0.278 local terms energy: -123.301653 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -602.899540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354850 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.216 local terms energy: -165.538884 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -592.680938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084403 (E_RNA) where: Base-Base interactions energy: -431.486 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.001 local terms energy: -161.596801 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.905 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -584.018283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.018283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518746 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.001 local terms energy: -155.493212 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -552.383356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.383356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321422 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -149.848 Base-Backbone interact. energy: 0.878 local terms energy: -143.636849 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -540.916014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.916014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347943 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -141.900 Base-Backbone interact. energy: 1.216 local terms energy: -145.862161 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -41.273 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -530.306523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.306523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.663115 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.526 local terms energy: -138.127095 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -514.498994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.498994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.665774 (E_RNA) where: Base-Base interactions energy: -382.355 where: short stacking energy: -137.371 Base-Backbone interact. energy: 1.270 local terms energy: -137.760171 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -501.624549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.624549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.918062 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.914 local terms energy: -122.772502 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -504.513218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.513218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.111696 (E_RNA) where: Base-Base interactions energy: -380.402 where: short stacking energy: -136.814 Base-Backbone interact. energy: -1.134 local terms energy: -123.605395 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -475.182613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.182613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.954189 (E_RNA) where: Base-Base interactions energy: -345.711 where: short stacking energy: -133.412 Base-Backbone interact. energy: 0.051 local terms energy: -132.294083 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 2.772 (S_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: 222 Temperature: 0.900000 Total energy: -604.915381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.915381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.029694 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.000 local terms energy: -170.025729 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -591.048506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.048506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.513535 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.315 local terms energy: -152.815853 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -49.935 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -584.551730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.030063 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.124 local terms energy: -155.070389 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -544.896764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.896764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.317912 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.211 local terms energy: -139.979802 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -541.956883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.956883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.392737 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -144.241 Base-Backbone interact. energy: -1.993 local terms energy: -141.748023 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -39.275 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: 222 Temperature: 1.150000 Total energy: -522.641538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.641538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.209129 (E_RNA) where: Base-Base interactions energy: -379.472 where: short stacking energy: -143.336 Base-Backbone interact. energy: -1.467 local terms energy: -145.270422 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 3.568 (S_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: 222 Temperature: 1.200000 Total energy: -504.474384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.474384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.446285 (E_RNA) where: Base-Base interactions energy: -365.141 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.313 local terms energy: -141.991908 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -504.074850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.074850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.882670 (E_RNA) where: Base-Base interactions energy: -384.317 where: short stacking energy: -143.892 Base-Backbone interact. energy: 2.659 local terms energy: -126.225187 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 3.808 (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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -503.470908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.470908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.677496 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -130.422 Base-Backbone interact. energy: 0.184 local terms energy: -135.383064 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -485.135147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.844756 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -140.900 Base-Backbone interact. energy: 0.154 local terms energy: -125.588362 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 2.710 (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: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -603.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.048945 (E_RNA) where: Base-Base interactions energy: -444.619 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.003 local terms energy: -159.427560 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.891 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: 223 Temperature: 0.950000 Total energy: -603.957689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496049 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.156 local terms energy: -167.632312 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -50.800 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: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -597.261098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.261098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.463151 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.009 local terms energy: -166.212276 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -553.091446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.091446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.893814 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -147.710 Base-Backbone interact. energy: 0.775 local terms energy: -143.263417 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -525.801378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.297843 (E_RNA) where: Base-Base interactions energy: -389.740 where: short stacking energy: -139.582 Base-Backbone interact. energy: 1.472 local terms energy: -138.030148 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -38.002 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -509.804439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.465851 (E_RNA) where: Base-Base interactions energy: -375.377 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.453 local terms energy: -139.636013 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -509.967794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.967794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.308988 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -141.480 Base-Backbone interact. energy: -0.317 local terms energy: -132.817331 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -497.372372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.372372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.902124 (E_RNA) where: Base-Base interactions energy: -366.375 where: short stacking energy: -124.644 Base-Backbone interact. energy: -0.154 local terms energy: -134.372693 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 3.530 (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: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -499.417045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.417045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955592 (E_RNA) where: Base-Base interactions energy: -365.927 where: short stacking energy: -133.360 Base-Backbone interact. energy: -0.098 local terms energy: -137.930940 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -470.086815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.086815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.409500 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -123.659 Base-Backbone interact. energy: 0.351 local terms energy: -113.598712 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 2.323 (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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -604.610321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664678 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.041 local terms energy: -163.510631 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -50.501 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: 224 Temperature: 0.950000 Total energy: -592.972203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262705 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.016 local terms energy: -161.094906 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -586.672354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.264572 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.239 local terms energy: -159.260875 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -550.570595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.570595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172246 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -143.754 Base-Backbone interact. energy: 1.126 local terms energy: -148.065375 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -539.384500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.384500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.129630 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -142.410 Base-Backbone interact. energy: 0.398 local terms energy: -149.162471 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -525.636174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.636174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607492 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.348 local terms energy: -143.187252 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -38.158 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -489.527458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.527458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.712300 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.300 local terms energy: -126.802995 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -494.838407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.492996 (E_RNA) where: Base-Base interactions energy: -365.117 where: short stacking energy: -138.843 Base-Backbone interact. energy: 0.584 local terms energy: -131.960504 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -503.344215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.344215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.147849 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -132.558 Base-Backbone interact. energy: -0.400 local terms energy: -127.346439 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -39.258 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -477.264840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.264840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.862253 (E_RNA) where: Base-Base interactions energy: -357.478 where: short stacking energy: -132.930 Base-Backbone interact. energy: -0.096 local terms energy: -125.287918 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -597.846522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.209659 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.084 local terms energy: -164.522092 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -593.956800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017980 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.002 local terms energy: -161.140724 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -590.841062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.000134 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.042 local terms energy: -157.493560 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -541.173023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.173023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.392726 (E_RNA) where: Base-Base interactions energy: -389.257 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.463 local terms energy: -152.672978 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -537.061558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.061558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830318 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -139.371 Base-Backbone interact. energy: 6.895 local terms energy: -138.970424 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -501.141280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.141280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.724851 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -137.358 Base-Backbone interact. energy: 0.979 local terms energy: -130.819426 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -515.444844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.444844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.257780 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -144.488 Base-Backbone interact. energy: 3.505 local terms energy: -136.273988 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -505.913474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.913474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.347689 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -137.184 Base-Backbone interact. energy: 2.739 local terms energy: -141.935569 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -500.618749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.618749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938845 (E_RNA) where: Base-Base interactions energy: -371.392 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.396 local terms energy: -133.150909 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -476.851563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.851563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.692612 (E_RNA) where: Base-Base interactions energy: -361.189 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.312 local terms energy: -118.191353 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 2.841 (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: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -606.891041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174351 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.123 local terms energy: -168.764691 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -594.575130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.575130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683119 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.003 local terms energy: -159.221204 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -593.042921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.042921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415281 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.003 local terms energy: -159.695911 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.054 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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -526.867787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.867787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.601319 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.392 local terms energy: -151.349423 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -41.720 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -526.103277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.103277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.425444 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -144.051 Base-Backbone interact. energy: -1.128 local terms energy: -136.814358 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -516.947573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.947573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.177586 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -140.383 Base-Backbone interact. energy: 3.867 local terms energy: -131.560306 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -517.780907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.780907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.141192 (E_RNA) where: Base-Base interactions energy: -382.854 where: short stacking energy: -139.246 Base-Backbone interact. energy: 0.054 local terms energy: -135.340645 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -503.395566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.395566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878116 (E_RNA) where: Base-Base interactions energy: -369.601 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.318 local terms energy: -138.960056 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -501.659904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.659904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.388930 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -133.651 Base-Backbone interact. energy: 0.105 local terms energy: -130.073271 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -37.685 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -482.608993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.608993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.214246 (E_RNA) where: Base-Base interactions energy: -366.382 where: short stacking energy: -133.741 Base-Backbone interact. energy: 0.821 local terms energy: -119.653775 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 2.605 (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: 227 Temperature: 0.900000 Total energy: -595.986367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.986367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.414871 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.013 local terms energy: -163.196307 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -591.399151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.399151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461949 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -152.862459 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -584.866122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.081873 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.000 local terms energy: -158.181364 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -530.479293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.479293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.191202 (E_RNA) where: Base-Base interactions energy: -386.067 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.095 local terms energy: -145.029203 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -512.554400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.554400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.335664 (E_RNA) where: Base-Base interactions energy: -381.553 where: short stacking energy: -138.688 Base-Backbone interact. energy: 0.061 local terms energy: -132.843636 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -534.685803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.685803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.920852 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.789 local terms energy: -141.047419 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -524.662374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.662374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.450698 (E_RNA) where: Base-Base interactions energy: -390.733 where: short stacking energy: -137.639 Base-Backbone interact. energy: 2.097 local terms energy: -137.469550 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -506.878832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.878832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.698637 (E_RNA) where: Base-Base interactions energy: -374.224 where: short stacking energy: -132.701 Base-Backbone interact. energy: 0.153 local terms energy: -136.627631 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 3.820 (S_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: 227 Temperature: 1.300000 Total energy: -487.527125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.527125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.110013 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.272 local terms energy: -125.668327 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -36.574 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -474.854191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.854191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.357312 (E_RNA) where: Base-Base interactions energy: -342.316 where: short stacking energy: -124.261 Base-Backbone interact. energy: -0.403 local terms energy: -135.638209 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 3.503 (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: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.621870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.621870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818628 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.242 local terms energy: -167.045607 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.817 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -592.805067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.805067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.224316 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.082 local terms energy: -157.135600 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -52.864 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: 228 Temperature: 1.000000 Total energy: -587.680264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.680264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033916 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.124 local terms energy: -149.429658 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -534.345238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.345238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.586887 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.153 local terms energy: -147.332247 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -528.138661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.138661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937598 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -148.034 Base-Backbone interact. energy: 1.336 local terms energy: -128.991110 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -513.503143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.503143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.688549 (E_RNA) where: Base-Base interactions energy: -375.307 where: short stacking energy: -133.911 Base-Backbone interact. energy: -1.027 local terms energy: -139.354599 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -499.492219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.492219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.583421 (E_RNA) where: Base-Base interactions energy: -364.814 where: short stacking energy: -131.284 Base-Backbone interact. energy: 1.486 local terms energy: -137.339934 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -493.937249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.937249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.475480 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.984 local terms energy: -116.416382 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -478.516338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.516338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208382 (E_RNA) where: Base-Base interactions energy: -356.687 where: short stacking energy: -125.231 Base-Backbone interact. energy: -1.101 local terms energy: -126.612450 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -477.453952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.453952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.040132 (E_RNA) where: Base-Base interactions energy: -354.653 where: short stacking energy: -123.762 Base-Backbone interact. energy: -0.694 local terms energy: -127.692853 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.441848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.441848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740498 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.000 local terms energy: -167.099702 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.812 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: 229 Temperature: 0.950000 Total energy: -602.011019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.011019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495808 (E_RNA) where: Base-Base interactions energy: -435.362 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.020 local terms energy: -167.114416 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -585.626579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.626579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312279 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.298 local terms energy: -162.502154 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -537.378481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.378481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.085205 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -145.146 Base-Backbone interact. energy: 1.262 local terms energy: -150.847605 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -525.828680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.828680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582893 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -147.666 Base-Backbone interact. energy: 0.666 local terms energy: -131.058530 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -37.900 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -526.182834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.182834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534407 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.445 local terms energy: -144.978303 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -497.870107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.870107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.815898 (E_RNA) where: Base-Base interactions energy: -371.196 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.448 local terms energy: -127.908431 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -489.456095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.456095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.964089 (E_RNA) where: Base-Base interactions energy: -363.933 where: short stacking energy: -131.317 Base-Backbone interact. energy: -0.877 local terms energy: -137.464359 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -486.058328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.058328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099542 (E_RNA) where: Base-Base interactions energy: -362.024 where: short stacking energy: -139.435 Base-Backbone interact. energy: 0.540 local terms energy: -126.615013 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -37.231 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -488.739586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.739586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.563942 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -130.795 Base-Backbone interact. energy: 1.350 local terms energy: -127.290034 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -599.325170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746602 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.004 local terms energy: -168.985420 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.654595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.654595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.877922 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.003 local terms energy: -152.480695 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.223 (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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -589.401660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.401660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.013530 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.001 local terms energy: -160.697046 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -531.517036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.517036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.577196 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.010 local terms energy: -139.469785 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -516.199199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.925456 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -140.241 Base-Backbone interact. energy: 1.721 local terms energy: -142.797645 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -516.008678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.008678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.689376 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.122 local terms energy: -139.365180 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 2.681 (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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -520.680612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.680612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.351067 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.019 local terms energy: -140.642708 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -40.343 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -489.228892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.228892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.026153 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.181 local terms energy: -133.222174 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -511.325875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.325875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091485 (E_RNA) where: Base-Base interactions energy: -376.453 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.100 local terms energy: -135.538685 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -35.779 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -471.489882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.489882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.185647 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -122.924 Base-Backbone interact. energy: 0.602 local terms energy: -122.398167 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -603.686609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.686609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838860 (E_RNA) where: Base-Base interactions energy: -445.384 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.002 local terms energy: -158.940330 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -596.767730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.767730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899701 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.002 local terms energy: -161.159701 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -586.234097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.234097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467716 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -156.194793 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.234 (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: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -538.726150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.726150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404341 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.194 local terms energy: -146.495975 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -40.150 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -525.553543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.553543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.167495 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.774 local terms energy: -140.279965 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -533.132131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.132131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.687740 (E_RNA) where: Base-Base interactions energy: -391.455 where: short stacking energy: -145.532 Base-Backbone interact. energy: -0.673 local terms energy: -142.673676 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -521.084419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.084419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.648607 (E_RNA) where: Base-Base interactions energy: -382.656 where: short stacking energy: -138.264 Base-Backbone interact. energy: 1.301 local terms energy: -140.293357 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -503.369647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.369647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569697 (E_RNA) where: Base-Base interactions energy: -372.279 where: short stacking energy: -131.772 Base-Backbone interact. energy: 0.912 local terms energy: -136.202666 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 4.200 (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: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -490.210366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.210366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.681386 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -136.949 Base-Backbone interact. energy: 2.230 local terms energy: -118.259013 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -479.686664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.686664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.114264 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -126.404 Base-Backbone interact. energy: -0.300 local terms energy: -125.419025 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -595.423788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.423788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.595259 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -163.948 Base-Backbone interact. energy: 0.558 local terms energy: -158.884556 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -596.104746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574661 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.042 local terms energy: -159.790668 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -50.413 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -583.320363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.902682 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.042 local terms energy: -162.622994 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -542.936443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.936443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121185 (E_RNA) where: Base-Base interactions energy: -396.131 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.321 local terms energy: -147.668902 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -534.709978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.709978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.437692 (E_RNA) where: Base-Base interactions energy: -381.896 where: short stacking energy: -140.094 Base-Backbone interact. energy: -0.425 local terms energy: -155.209690 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -514.035655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.482910 (E_RNA) where: Base-Base interactions energy: -373.716 where: short stacking energy: -133.756 Base-Backbone interact. energy: -1.826 local terms energy: -139.941693 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -526.888305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.888305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.091217 (E_RNA) where: Base-Base interactions energy: -385.925 where: short stacking energy: -135.692 Base-Backbone interact. energy: 0.261 local terms energy: -142.426833 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -519.458849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576933 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -131.966 Base-Backbone interact. energy: -0.647 local terms energy: -137.439719 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -485.741914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.741914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.996537 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -128.631 Base-Backbone interact. energy: 0.823 local terms energy: -134.338028 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -473.447048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.447048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.452422 (E_RNA) where: Base-Base interactions energy: -355.189 where: short stacking energy: -136.293 Base-Backbone interact. energy: 0.233 local terms energy: -122.496271 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 4.005 (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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -591.548936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.798892 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.140 local terms energy: -162.288642 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -50.135 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -593.930523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.930523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139203 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.002 local terms energy: -167.961106 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -598.091659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.091659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.768882 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.001 local terms energy: -169.676328 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.921 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -546.380458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.836717 (E_RNA) where: Base-Base interactions energy: -399.632 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.096 local terms energy: -147.109050 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -42.630 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: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -526.099777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.099777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.691187 (E_RNA) where: Base-Base interactions energy: -391.479 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.411 local terms energy: -136.244251 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -508.291061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.291061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.013756 (E_RNA) where: Base-Base interactions energy: -376.577 where: short stacking energy: -136.202 Base-Backbone interact. energy: 1.072 local terms energy: -133.509103 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -520.228836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.228836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.027837 (E_RNA) where: Base-Base interactions energy: -382.797 where: short stacking energy: -140.313 Base-Backbone interact. energy: -1.056 local terms energy: -137.174938 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -41.839 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -522.824881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.824881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.359875 (E_RNA) where: Base-Base interactions energy: -390.326 where: short stacking energy: -136.836 Base-Backbone interact. energy: 0.383 local terms energy: -133.417494 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -484.854113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.854113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.478621 (E_RNA) where: Base-Base interactions energy: -354.873 where: short stacking energy: -127.892 Base-Backbone interact. energy: 1.498 local terms energy: -136.103625 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -487.069129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.069129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.225267 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.715 local terms energy: -134.574681 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -606.409102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.409102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.921522 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.002 local terms energy: -173.461952 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -596.065283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.065283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283049 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.024 local terms energy: -164.215987 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -591.198100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486250 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.003 local terms energy: -164.169490 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -537.803915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.803915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.901902 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -146.311 Base-Backbone interact. energy: -0.200 local terms energy: -140.917895 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -545.476112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.476112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.761269 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.570 local terms energy: -145.921062 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -508.996744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.996744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.856488 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -143.958 Base-Backbone interact. energy: 3.166 local terms energy: -134.352967 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -520.819878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.819878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.910373 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -147.121 Base-Backbone interact. energy: -0.767 local terms energy: -139.558963 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -530.876020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.876020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.216844 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -141.527 Base-Backbone interact. energy: -0.463 local terms energy: -138.185233 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -40.678 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: 234 Temperature: 1.300000 Total energy: -479.930491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.930491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.139539 (E_RNA) where: Base-Base interactions energy: -359.877 where: short stacking energy: -130.849 Base-Backbone interact. energy: 0.449 local terms energy: -123.234889 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -476.832613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.832613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.221296 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.472 local terms energy: -120.487270 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -602.401045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.401045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.513541 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.001 local terms energy: -168.138974 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.999 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: 235 Temperature: 0.950000 Total energy: -592.589531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.880754 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.001 local terms energy: -157.649422 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -585.826545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178047 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.335 local terms energy: -158.939203 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -542.418589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.418589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.073049 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -144.901 Base-Backbone interact. energy: -1.041 local terms energy: -144.868776 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -527.347150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.347150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.200626 (E_RNA) where: Base-Base interactions energy: -392.355 where: short stacking energy: -139.693 Base-Backbone interact. energy: 0.692 local terms energy: -139.537765 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 3.853 (S_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: 235 Temperature: 1.150000 Total energy: -523.124655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.124655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.852327 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -134.162 Base-Backbone interact. energy: 0.379 local terms energy: -135.625720 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -499.862127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.862127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.702146 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -137.400 Base-Backbone interact. energy: 0.276 local terms energy: -127.676920 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -494.129464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.129464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.481400 (E_RNA) where: Base-Base interactions energy: -367.155 where: short stacking energy: -136.771 Base-Backbone interact. energy: 0.584 local terms energy: -130.909855 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -523.102016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.102016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.808369 (E_RNA) where: Base-Base interactions energy: -385.645 where: short stacking energy: -143.329 Base-Backbone interact. energy: 2.384 local terms energy: -140.547565 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -37.480 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -472.625481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.625481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.497090 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -127.456 Base-Backbone interact. energy: 1.906 local terms energy: -120.170674 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -601.270315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427322 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.000 local terms energy: -169.587044 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -49.199 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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -587.769910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.769910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.624960 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.005 local terms energy: -164.091831 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -536.541793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.541793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.944694 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -139.953 Base-Backbone interact. energy: -1.330 local terms energy: -134.955128 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -576.440962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.945988 (E_RNA) where: Base-Base interactions energy: -424.122 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.004 local terms energy: -152.930544 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.505 (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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -531.943552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.943552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.632665 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.930 local terms energy: -150.986472 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -523.773095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.773095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.033085 (E_RNA) where: Base-Base interactions energy: -383.427 where: short stacking energy: -144.153 Base-Backbone interact. energy: 0.890 local terms energy: -142.496041 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -497.801445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.801445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.986552 (E_RNA) where: Base-Base interactions energy: -372.143 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.288 local terms energy: -127.555258 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -477.834386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.834386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.530246 (E_RNA) where: Base-Base interactions energy: -348.614 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.775 local terms energy: -134.142190 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -491.907841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.907841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.095065 (E_RNA) where: Base-Base interactions energy: -359.693 where: short stacking energy: -126.705 Base-Backbone interact. energy: 0.791 local terms energy: -136.404545 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -496.974744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.974744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.354269 (E_RNA) where: Base-Base interactions energy: -372.447 where: short stacking energy: -136.342 Base-Backbone interact. energy: 0.241 local terms energy: -126.148098 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -603.494460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.494460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.686560 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.248 local terms energy: -165.590486 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -598.647902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.647902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.861436 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.001 local terms energy: -165.616611 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -545.520980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.520980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779973 (E_RNA) where: Base-Base interactions energy: -399.349 where: short stacking energy: -141.971 Base-Backbone interact. energy: -2.459 local terms energy: -148.972152 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -571.903936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242679 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.001 local terms energy: -150.180386 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -525.682822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.682822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.396779 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -148.062 Base-Backbone interact. energy: -1.293 local terms energy: -133.729393 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -514.811917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.811917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.464732 (E_RNA) where: Base-Base interactions energy: -381.719 where: short stacking energy: -143.966 Base-Backbone interact. energy: 0.093 local terms energy: -134.838544 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -521.707813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.707813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.578499 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.272 local terms energy: -128.853702 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -508.731412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.731412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.164883 (E_RNA) where: Base-Base interactions energy: -379.650 where: short stacking energy: -136.834 Base-Backbone interact. energy: 4.051 local terms energy: -134.801083 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 1.433 (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: 237 Temperature: 1.300000 Total energy: -477.108008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.205160 (E_RNA) where: Base-Base interactions energy: -356.878 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.268 local terms energy: -125.696371 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -475.397450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.397450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.983336 (E_RNA) where: Base-Base interactions energy: -357.662 where: short stacking energy: -134.646 Base-Backbone interact. energy: -0.295 local terms energy: -120.026707 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -600.575179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.575179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.873632 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.220 local terms energy: -160.284649 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -595.508914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706500 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.720767 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -583.449741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.449741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.040216 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.281 local terms energy: -160.071860 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -546.300112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.300112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.543920 (E_RNA) where: Base-Base interactions energy: -393.090 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.261 local terms energy: -155.193408 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 2.244 (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: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -518.665104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.665104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.463621 (E_RNA) where: Base-Base interactions energy: -377.645 where: short stacking energy: -142.542 Base-Backbone interact. energy: 2.853 local terms energy: -145.671610 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -536.650461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.650461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.878209 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -144.809 Base-Backbone interact. energy: 7.058 local terms energy: -136.857095 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -37.169 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -508.864933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.864933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.634797 (E_RNA) where: Base-Base interactions energy: -385.021 where: short stacking energy: -143.559 Base-Backbone interact. energy: -1.076 local terms energy: -124.537779 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -510.277279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.277279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.638832 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -144.331 Base-Backbone interact. energy: -1.082 local terms energy: -136.492028 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -486.887752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.887752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.936570 (E_RNA) where: Base-Base interactions energy: -355.826 where: short stacking energy: -130.717 Base-Backbone interact. energy: 2.993 local terms energy: -136.103663 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -471.300270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.300270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.368862 (E_RNA) where: Base-Base interactions energy: -351.217 where: short stacking energy: -122.304 Base-Backbone interact. energy: 0.170 local terms energy: -121.321575 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -599.772718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.772718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.076356 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.084 local terms energy: -165.811978 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -591.297334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.297334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718391 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.004 local terms energy: -156.925576 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -593.878439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.878439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494782 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.446 local terms energy: -159.438295 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -531.625875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.625875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.969036 (E_RNA) where: Base-Base interactions energy: -391.032 where: short stacking energy: -144.197 Base-Backbone interact. energy: 6.708 local terms energy: -148.645065 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -541.746180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.746180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.236871 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -141.175 Base-Backbone interact. energy: 0.419 local terms energy: -142.941817 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -521.245954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.245954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.142016 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.473 local terms energy: -134.408347 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 2.896 (S_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: 239 Temperature: 1.200000 Total energy: -511.700522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.700522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.113670 (E_RNA) where: Base-Base interactions energy: -372.213 where: short stacking energy: -139.671 Base-Backbone interact. energy: 2.725 local terms energy: -143.626556 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -40.820 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -514.453021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.453021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.189474 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.369 local terms energy: -134.181999 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 2.736 (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: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -497.577056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.577056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.030021 (E_RNA) where: Base-Base interactions energy: -367.157 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.316 local terms energy: -132.556755 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -470.370286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.370286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.738017 (E_RNA) where: Base-Base interactions energy: -353.891 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.541 local terms energy: -121.306511 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 5.368 (S_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: 240 Temperature: 0.900000 Total energy: -596.198202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355257 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.021 local terms energy: -162.155540 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -590.051038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465611 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.001 local terms energy: -162.766609 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -50.631 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -544.896816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.896816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.714477 (E_RNA) where: Base-Base interactions energy: -402.441 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.738 local terms energy: -143.535933 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -581.524848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939883 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.123 local terms energy: -157.780932 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -543.828620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705837 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -152.391 Base-Backbone interact. energy: 0.152 local terms energy: -144.016329 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -42.387 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: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -524.937560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.937560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.733053 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -141.799 Base-Backbone interact. energy: -1.198 local terms energy: -137.600902 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -526.788878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.788878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.608341 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -138.014 Base-Backbone interact. energy: 1.842 local terms energy: -144.129648 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -514.824288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.824288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.163908 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -140.800 Base-Backbone interact. energy: 0.544 local terms energy: -139.687830 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -468.620639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.620639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.883213 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -127.098 Base-Backbone interact. energy: 0.281 local terms energy: -128.130440 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -459.230893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.230893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.687804 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -130.600 Base-Backbone interact. energy: -0.266 local terms energy: -107.042818 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -599.596576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.596576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.628316 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.282 local terms energy: -157.629588 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -591.120660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.780940 (E_RNA) where: Base-Base interactions energy: -431.858 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.000 local terms energy: -160.289244 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -540.625309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.625309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328785 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -146.298 Base-Backbone interact. energy: 0.927 local terms energy: -142.066549 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -36.864 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -584.797703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353675 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.520 local terms energy: -158.407414 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -513.578012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.578012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.788821 (E_RNA) where: Base-Base interactions energy: -380.971 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.471 local terms energy: -133.346852 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -530.272249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.272249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275961 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -145.011 Base-Backbone interact. energy: 0.186 local terms energy: -137.927574 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 4.004 (S_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: 241 Temperature: 1.200000 Total energy: -519.368074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.368074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.521800 (E_RNA) where: Base-Base interactions energy: -381.018 where: short stacking energy: -138.461 Base-Backbone interact. energy: 3.528 local terms energy: -144.032065 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -502.179802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.179802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.032379 (E_RNA) where: Base-Base interactions energy: -371.685 where: short stacking energy: -131.224 Base-Backbone interact. energy: 1.551 local terms energy: -133.898978 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -464.327952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.327952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.081011 (E_RNA) where: Base-Base interactions energy: -348.372 where: short stacking energy: -125.365 Base-Backbone interact. energy: 1.643 local terms energy: -120.190319 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -488.380640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.380640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.764957 (E_RNA) where: Base-Base interactions energy: -364.858 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.429 local terms energy: -124.478685 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -599.555274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.138977 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.042 local terms energy: -165.764495 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -48.860 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -599.452139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.735013 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -162.275112 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -587.830904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.830904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.021947 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.001 local terms energy: -154.535607 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -528.125545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.125545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.698469 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.809 local terms energy: -148.893396 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -36.425 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -530.159465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.159465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.515163 (E_RNA) where: Base-Base interactions energy: -381.712 where: short stacking energy: -136.092 Base-Backbone interact. energy: 0.104 local terms energy: -149.907915 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -502.989196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.989196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.503294 (E_RNA) where: Base-Base interactions energy: -361.484 where: short stacking energy: -133.807 Base-Backbone interact. energy: -1.194 local terms energy: -142.902074 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -512.150851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.150851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912710 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -143.538 Base-Backbone interact. energy: -1.165 local terms energy: -121.527594 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -38.136 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -502.419299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.419299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.961290 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -131.202 Base-Backbone interact. energy: 6.487 local terms energy: -137.971591 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -34.388 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: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -498.069600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.069600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.683168 (E_RNA) where: Base-Base interactions energy: -367.369 where: short stacking energy: -135.638 Base-Backbone interact. energy: 0.010 local terms energy: -137.323598 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.247 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: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -486.894134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.894134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.128506 (E_RNA) where: Base-Base interactions energy: -353.145 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.278 local terms energy: -139.023524 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -600.179345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.179345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411055 (E_RNA) where: Base-Base interactions energy: -437.750 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.002 local terms energy: -162.658608 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -592.755432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.755432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483007 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.001 local terms energy: -159.538789 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -590.263706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500163 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.001 local terms energy: -160.730497 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -48.735 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: 243 Temperature: 1.050000 Total energy: -531.683241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.683241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.923927 (E_RNA) where: Base-Base interactions energy: -390.882 where: short stacking energy: -140.549 Base-Backbone interact. energy: 0.017 local terms energy: -142.058877 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -547.738331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.738331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.716709 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.515 local terms energy: -146.272176 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -521.039540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.039540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.383983 (E_RNA) where: Base-Base interactions energy: -394.070 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.229 local terms energy: -132.084827 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 5.344 (S_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: 243 Temperature: 1.200000 Total energy: -507.089977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.089977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.323778 (E_RNA) where: Base-Base interactions energy: -375.681 where: short stacking energy: -138.827 Base-Backbone interact. energy: 0.584 local terms energy: -135.226111 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 3.234 (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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -479.886901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.886901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.183600 (E_RNA) where: Base-Base interactions energy: -360.028 where: short stacking energy: -132.636 Base-Backbone interact. energy: 0.609 local terms energy: -123.764606 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -506.730111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.730111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.255800 (E_RNA) where: Base-Base interactions energy: -376.939 where: short stacking energy: -140.774 Base-Backbone interact. energy: 2.712 local terms energy: -134.029453 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -479.215914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.215914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.541564 (E_RNA) where: Base-Base interactions energy: -363.014 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.660 local terms energy: -119.452616 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -598.299260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.354693 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.001 local terms energy: -164.014184 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -588.623960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.623960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025601 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.001 local terms energy: -154.045754 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -587.762798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.762798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071193 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.413 local terms energy: -149.642671 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.308 (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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -523.694275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.694275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.185008 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.166 local terms energy: -134.459079 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -36.230 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -537.719613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.719613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.966815 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.600 local terms energy: -143.471006 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -534.465443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.465443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.002988 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.498 local terms energy: -132.012467 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -511.564501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.564501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.015915 (E_RNA) where: Base-Base interactions energy: -387.486 where: short stacking energy: -141.618 Base-Backbone interact. energy: 1.695 local terms energy: -128.225080 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -38.843 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -485.205614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.205614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.956177 (E_RNA) where: Base-Base interactions energy: -365.548 where: short stacking energy: -131.539 Base-Backbone interact. energy: -1.164 local terms energy: -123.245023 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -37.343 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: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -506.698207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.698207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.758374 (E_RNA) where: Base-Base interactions energy: -377.048 where: short stacking energy: -138.960 Base-Backbone interact. energy: 0.253 local terms energy: -130.963765 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -479.722641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.756056 (E_RNA) where: Base-Base interactions energy: -362.242 where: short stacking energy: -129.452 Base-Backbone interact. energy: -0.580 local terms energy: -118.933992 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -600.069673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.069673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348336 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.013 local terms energy: -160.379624 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -600.079553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.079553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.695778 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.001 local terms energy: -161.691392 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -588.751374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195201 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.004 local terms energy: -158.078470 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -543.623926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.141302 (E_RNA) where: Base-Base interactions energy: -400.425 where: short stacking energy: -146.981 Base-Backbone interact. energy: 1.866 local terms energy: -146.096966 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -513.419419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.419419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.380243 (E_RNA) where: Base-Base interactions energy: -384.847 where: short stacking energy: -140.013 Base-Backbone interact. energy: 0.086 local terms energy: -132.619355 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -32.710 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: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -531.217338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.217338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.595811 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.243 local terms energy: -138.143298 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -504.610945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.610945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.747999 (E_RNA) where: Base-Base interactions energy: -381.309 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.378 local terms energy: -124.061213 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -36.548 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -513.901333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.901333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133790 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -136.313 Base-Backbone interact. energy: 1.046 local terms energy: -132.230595 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -41.153 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -482.581470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.581470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.345950 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -128.278 Base-Backbone interact. energy: 0.298 local terms energy: -128.183636 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -472.094388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.094388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.337401 (E_RNA) where: Base-Base interactions energy: -351.645 where: short stacking energy: -113.216 Base-Backbone interact. energy: 1.073 local terms energy: -124.243390 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -596.396294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.589067 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.001 local terms energy: -166.137119 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -50.129 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -589.709254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.543191 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -161.067 Base-Backbone interact. energy: 0.126 local terms energy: -162.009370 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -550.038320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110553 (E_RNA) where: Base-Base interactions energy: -397.114 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.030 local terms energy: -154.256130 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -591.010488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117594 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.001 local terms energy: -160.295281 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -523.495961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.495961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.917326 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -141.096 Base-Backbone interact. energy: 0.947 local terms energy: -143.932729 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 4.421 (S_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: 246 Temperature: 1.150000 Total energy: -507.556639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.556639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951383 (E_RNA) where: Base-Base interactions energy: -374.340 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.591 local terms energy: -134.020942 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -37.737 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -514.213736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.213736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.069374 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.055 local terms energy: -126.549161 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -36.507 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: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -495.334387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.334387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.307564 (E_RNA) where: Base-Base interactions energy: -365.725 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.499 local terms energy: -131.083491 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 1.973 (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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -488.016364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.016364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.130790 (E_RNA) where: Base-Base interactions energy: -356.633 where: short stacking energy: -122.430 Base-Backbone interact. energy: -0.942 local terms energy: -131.555438 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -37.915 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -484.389124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.389124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.431145 (E_RNA) where: Base-Base interactions energy: -369.778 where: short stacking energy: -135.559 Base-Backbone interact. energy: 9.807 local terms energy: -129.181951 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -602.999460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.093595 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.003 local terms energy: -166.039078 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -586.575259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.575259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.753117 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.003 local terms energy: -154.498722 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -545.184846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.184846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278395 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -148.851 Base-Backbone interact. energy: -1.017 local terms energy: -146.152280 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -583.979562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.095609 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.000 local terms energy: -155.687672 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -518.948577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.565352 (E_RNA) where: Base-Base interactions energy: -378.758 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.568 local terms energy: -140.239431 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -41.353 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -506.766106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.766106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.215420 (E_RNA) where: Base-Base interactions energy: -377.486 where: short stacking energy: -138.688 Base-Backbone interact. energy: 1.324 local terms energy: -133.053360 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 2.449 (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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -528.429275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.429275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.993015 (E_RNA) where: Base-Base interactions energy: -389.517 where: short stacking energy: -144.130 Base-Backbone interact. energy: 2.970 local terms energy: -142.446192 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -502.602546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.602546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.214862 (E_RNA) where: Base-Base interactions energy: -379.260 where: short stacking energy: -141.232 Base-Backbone interact. energy: 0.233 local terms energy: -125.187963 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -475.623991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.623991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.745611 (E_RNA) where: Base-Base interactions energy: -348.592 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.659 local terms energy: -131.495127 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -477.250346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.250346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.753744 (E_RNA) where: Base-Base interactions energy: -346.952 where: short stacking energy: -130.089 Base-Backbone interact. energy: -0.976 local terms energy: -135.822368 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -592.355065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545480 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.001 local terms energy: -158.587333 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -587.590519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.918204 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.156 local terms energy: -153.166499 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -587.925813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.925813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.305818 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.239 local terms energy: -167.606051 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -544.108921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.393605 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.092 local terms energy: -152.055097 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -526.700621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.700621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655345 (E_RNA) where: Base-Base interactions energy: -377.372 where: short stacking energy: -133.959 Base-Backbone interact. energy: -0.520 local terms energy: -149.762981 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -531.218306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.218306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.828052 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -139.804 Base-Backbone interact. energy: 0.794 local terms energy: -140.235112 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -526.548250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.295023 (E_RNA) where: Base-Base interactions energy: -385.898 where: short stacking energy: -135.332 Base-Backbone interact. energy: 1.007 local terms energy: -142.403626 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -41.556 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -507.218299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.218299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.880603 (E_RNA) where: Base-Base interactions energy: -378.979 where: short stacking energy: -134.917 Base-Backbone interact. energy: 3.651 local terms energy: -133.552593 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -40.241 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -486.997545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.997545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.757060 (E_RNA) where: Base-Base interactions energy: -371.561 where: short stacking energy: -133.831 Base-Backbone interact. energy: -1.295 local terms energy: -118.900917 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -469.333274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.333274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.566008 (E_RNA) where: Base-Base interactions energy: -342.967 where: short stacking energy: -130.378 Base-Backbone interact. energy: 2.175 local terms energy: -134.774731 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -595.827794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029353 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.008 local terms energy: -165.919479 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -595.009746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.196215 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.001 local terms energy: -164.615405 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -590.259394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.259394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104132 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.002 local terms energy: -156.826746 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -527.685291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.685291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.625695 (E_RNA) where: Base-Base interactions energy: -386.539 where: short stacking energy: -142.674 Base-Backbone interact. energy: -0.656 local terms energy: -141.430588 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -37.631 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: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -534.639595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.639595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.640521 (E_RNA) where: Base-Base interactions energy: -394.989 where: short stacking energy: -142.584 Base-Backbone interact. energy: 7.504 local terms energy: -149.631798 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -535.364589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.364589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.812830 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -143.011 Base-Backbone interact. energy: -0.094 local terms energy: -148.702359 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -512.880306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.880306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.100189 (E_RNA) where: Base-Base interactions energy: -379.402 where: short stacking energy: -137.896 Base-Backbone interact. energy: 3.169 local terms energy: -138.612163 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -499.646200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.646200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.836951 (E_RNA) where: Base-Base interactions energy: -369.209 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.220 local terms energy: -136.407672 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 6.191 (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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -488.376750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.376750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.078790 (E_RNA) where: Base-Base interactions energy: -368.433 where: short stacking energy: -133.494 Base-Backbone interact. energy: 3.729 local terms energy: -128.387387 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -457.416104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.416104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.958655 (E_RNA) where: Base-Base interactions energy: -333.433 where: short stacking energy: -127.040 Base-Backbone interact. energy: 0.983 local terms energy: -129.137903 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -598.897818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385887 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.164 local terms energy: -172.210271 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -594.432785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562331 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.006 local terms energy: -162.397566 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.678 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -599.470171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661838 (E_RNA) where: Base-Base interactions energy: -433.300 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.001 local terms energy: -166.361167 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -533.765201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.765201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.176637 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.130 local terms energy: -140.651574 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -557.739124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.739124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453332 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -156.944 Base-Backbone interact. energy: 6.212 local terms energy: -150.038965 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -524.197560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.197560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.523770 (E_RNA) where: Base-Base interactions energy: -385.699 where: short stacking energy: -135.063 Base-Backbone interact. energy: 1.085 local terms energy: -140.909830 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 1.326 (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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -507.447738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.447738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.817324 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.278 local terms energy: -125.295413 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -510.394089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.394089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.087335 (E_RNA) where: Base-Base interactions energy: -374.824 where: short stacking energy: -136.380 Base-Backbone interact. energy: -0.506 local terms energy: -138.218847 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -487.210194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.210194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.281215 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -127.338 Base-Backbone interact. energy: -0.273 local terms energy: -132.694695 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -480.243530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.243530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.421682 (E_RNA) where: Base-Base interactions energy: -352.915 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.998 local terms energy: -128.065280 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -600.528058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746957 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.281 local terms energy: -169.017745 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -587.827596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.204409 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.282 local terms energy: -157.631657 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -592.785500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.785500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939030 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -165.221 Base-Backbone interact. energy: 0.075 local terms energy: -160.272679 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -50.549 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -548.025802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.025802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.333061 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -144.092 Base-Backbone interact. energy: 4.005 local terms energy: -154.952864 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -514.734067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.734067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.970865 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.173 local terms energy: -128.620977 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -36.187 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -526.980942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.980942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.467011 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.137 local terms energy: -141.062121 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -515.200247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.200247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.347069 (E_RNA) where: Base-Base interactions energy: -377.933 where: short stacking energy: -140.363 Base-Backbone interact. energy: 0.732 local terms energy: -139.146892 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -477.650868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.650868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.488943 (E_RNA) where: Base-Base interactions energy: -363.452 where: short stacking energy: -128.253 Base-Backbone interact. energy: -0.672 local terms energy: -117.365633 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -490.050912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.050912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.812651 (E_RNA) where: Base-Base interactions energy: -369.568 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.167 local terms energy: -124.077094 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 3.762 (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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -474.650755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.650755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.154738 (E_RNA) where: Base-Base interactions energy: -360.089 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.994 local terms energy: -115.071991 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 1.504 (S_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: 252 Temperature: 0.900000 Total energy: -600.282384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602750 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.001 local terms energy: -165.168820 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.222787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.222787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387748 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -163.370 Base-Backbone interact. energy: 0.411 local terms energy: -162.324936 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.439 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -587.093995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337607 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.158 local terms energy: -158.616567 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -539.632491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.632491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.659263 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -144.948 Base-Backbone interact. energy: 0.339 local terms energy: -150.983772 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -536.035421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.035421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.090415 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.067 local terms energy: -137.920903 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -504.676031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.676031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.254700 (E_RNA) where: Base-Base interactions energy: -372.248 where: short stacking energy: -130.566 Base-Backbone interact. energy: 0.392 local terms energy: -134.399553 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -500.516229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.516229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.194295 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -141.420 Base-Backbone interact. energy: 0.782 local terms energy: -134.938846 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 1.678 (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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -509.509927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.509927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.314344 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -144.157 Base-Backbone interact. energy: 0.303 local terms energy: -133.795397 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -488.168462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.168462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.151360 (E_RNA) where: Base-Base interactions energy: -362.536 where: short stacking energy: -130.162 Base-Backbone interact. energy: 1.247 local terms energy: -129.862311 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -34.622 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -461.061862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.061862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.406140 (E_RNA) where: Base-Base interactions energy: -347.018 where: short stacking energy: -124.047 Base-Backbone interact. energy: -1.349 local terms energy: -117.038499 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -596.231110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919588 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.000 local terms energy: -166.691566 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.589 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -599.236559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.236559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804651 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.449 local terms energy: -164.850540 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -51.392 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -583.739963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853172 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.001 local terms energy: -166.794540 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -544.665568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.665568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778076 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -149.603 Base-Backbone interact. energy: 0.389 local terms energy: -140.084748 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -41.993 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -516.359916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.359916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.112796 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -137.938 Base-Backbone interact. energy: -0.128 local terms energy: -137.639342 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -514.334358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.334358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.976519 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.783 local terms energy: -137.021032 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -472.493641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.493641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.015345 (E_RNA) where: Base-Base interactions energy: -350.297 where: short stacking energy: -126.709 Base-Backbone interact. energy: 1.283 local terms energy: -129.002190 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -495.375680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.375680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.783774 (E_RNA) where: Base-Base interactions energy: -371.160 where: short stacking energy: -136.258 Base-Backbone interact. energy: -0.907 local terms energy: -127.716661 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -497.498476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.512843 (E_RNA) where: Base-Base interactions energy: -363.456 where: short stacking energy: -135.547 Base-Backbone interact. energy: 2.107 local terms energy: -138.164194 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -457.491020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.491020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.218927 (E_RNA) where: Base-Base interactions energy: -348.076 where: short stacking energy: -123.397 Base-Backbone interact. energy: 0.050 local terms energy: -114.192580 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -601.301438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.301438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455507 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.052 local terms energy: -164.825240 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -588.877674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.877674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386887 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.123 local terms energy: -159.603087 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.493 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -584.912353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.974075 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.723 local terms energy: -160.906292 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -532.579005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.579005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000333 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -141.578 Base-Backbone interact. energy: -0.033 local terms energy: -147.026976 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -530.381767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.381767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.986263 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.490 local terms energy: -140.127237 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -511.515379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.515379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.633993 (E_RNA) where: Base-Base interactions energy: -378.671 where: short stacking energy: -140.023 Base-Backbone interact. energy: -1.153 local terms energy: -135.810466 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 4.119 (S_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: 254 Temperature: 1.200000 Total energy: -484.222767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.222767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.248434 (E_RNA) where: Base-Base interactions energy: -366.448 where: short stacking energy: -130.898 Base-Backbone interact. energy: 2.720 local terms energy: -122.520622 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -462.735186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.735186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.683582 (E_RNA) where: Base-Base interactions energy: -346.819 where: short stacking energy: -123.838 Base-Backbone interact. energy: -0.084 local terms energy: -122.891818 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -497.098451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.098451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.383788 (E_RNA) where: Base-Base interactions energy: -363.102 where: short stacking energy: -137.383 Base-Backbone interact. energy: -0.347 local terms energy: -137.615049 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -488.159864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.159864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.808823 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -131.490 Base-Backbone interact. energy: 6.189 local terms energy: -126.933231 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -601.565403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.699942 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -166.988 Base-Backbone interact. energy: 0.232 local terms energy: -168.574448 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.763 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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -597.636337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.636337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.176370 (E_RNA) where: Base-Base interactions energy: -446.096 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.315 local terms energy: -151.765747 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -579.865398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.865398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.171091 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.003 local terms energy: -143.557052 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -551.388659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.186501 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -151.780 Base-Backbone interact. energy: -1.176 local terms energy: -152.369250 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -39.305 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -534.706805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.706805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.375863 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -143.731 Base-Backbone interact. energy: 0.941 local terms energy: -138.551092 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -39.369 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: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -492.966539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.998567 (E_RNA) where: Base-Base interactions energy: -369.317 where: short stacking energy: -134.968 Base-Backbone interact. energy: -1.347 local terms energy: -125.335160 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -529.635473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.608811 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -144.086 Base-Backbone interact. energy: 1.885 local terms energy: -141.169416 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 2.973 (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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -498.623163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.623163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.123588 (E_RNA) where: Base-Base interactions energy: -370.058 where: short stacking energy: -130.933 Base-Backbone interact. energy: 0.431 local terms energy: -133.496863 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -477.748565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.748565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.103851 (E_RNA) where: Base-Base interactions energy: -345.393 where: short stacking energy: -131.167 Base-Backbone interact. energy: -0.005 local terms energy: -135.706321 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -482.697950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.697950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.921559 (E_RNA) where: Base-Base interactions energy: -358.183 where: short stacking energy: -135.451 Base-Backbone interact. energy: -1.007 local terms energy: -125.731744 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -599.443730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824205 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.003 local terms energy: -163.488769 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -590.357035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.734079 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.034 local terms energy: -160.158561 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -580.464819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.464819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693548 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.000 local terms energy: -162.530729 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -545.788985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.788985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885264 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.542 local terms energy: -141.536584 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -530.408017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.408017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.556171 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -140.141 Base-Backbone interact. energy: 2.078 local terms energy: -136.758932 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -38.758 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -493.872174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.872174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.008113 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.473 local terms energy: -126.272787 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -523.207038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.207038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.808030 (E_RNA) where: Base-Base interactions energy: -386.648 where: short stacking energy: -140.203 Base-Backbone interact. energy: -0.792 local terms energy: -138.841098 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -479.253925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.253925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.690243 (E_RNA) where: Base-Base interactions energy: -346.835 where: short stacking energy: -121.922 Base-Backbone interact. energy: 1.012 local terms energy: -137.867094 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 4.436 (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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -480.101798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.101798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.973610 (E_RNA) where: Base-Base interactions energy: -350.656 where: short stacking energy: -127.569 Base-Backbone interact. energy: -0.588 local terms energy: -130.730124 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -436.527384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.527384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.205780 (E_RNA) where: Base-Base interactions energy: -334.436 where: short stacking energy: -116.257 Base-Backbone interact. energy: 3.551 local terms energy: -110.320095 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 4.678 (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: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -605.569131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.569131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.143744 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.001 local terms energy: -160.006646 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.520 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -588.641483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.780226 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.001 local terms energy: -153.824339 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -583.496715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.496715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.247106 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.301 local terms energy: -156.980058 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -554.255109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.255109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.677369 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -146.908 Base-Backbone interact. energy: -2.096 local terms energy: -153.071517 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -39.987 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -535.330518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.330518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.752366 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -148.326 Base-Backbone interact. energy: 0.041 local terms energy: -138.416763 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -40.708 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: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -536.674642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.407673 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -149.877 Base-Backbone interact. energy: 2.832 local terms energy: -138.605044 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.733 (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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -512.629205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.629205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.264634 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -142.838 Base-Backbone interact. energy: -0.989 local terms energy: -126.927296 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -37.646 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -472.608138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.608138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.795619 (E_RNA) where: Base-Base interactions energy: -367.443 where: short stacking energy: -133.455 Base-Backbone interact. energy: 0.022 local terms energy: -107.375066 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -488.746295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.746295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.226412 (E_RNA) where: Base-Base interactions energy: -367.923 where: short stacking energy: -133.809 Base-Backbone interact. energy: 3.091 local terms energy: -130.143044 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -438.468360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.468360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.454166 (E_RNA) where: Base-Base interactions energy: -320.404 where: short stacking energy: -116.362 Base-Backbone interact. energy: 0.564 local terms energy: -124.614512 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -602.437795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.437795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851263 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.003 local terms energy: -164.726399 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -589.487498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.487498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669871 (E_RNA) where: Base-Base interactions energy: -435.187 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.005 local terms energy: -154.477481 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.871 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -555.998918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.015768 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -150.857 Base-Backbone interact. energy: -1.388 local terms energy: -152.976325 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -40.040 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -578.267067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.267067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.659214 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.171 local terms energy: -148.741539 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -536.164716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.454508 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.591 local terms energy: -137.667399 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 1.290 (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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -515.459595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.459595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.175791 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -134.582 Base-Backbone interact. energy: 0.011 local terms energy: -137.993702 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -40.206 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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -510.277317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.277317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.512318 (E_RNA) where: Base-Base interactions energy: -381.560 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.791 local terms energy: -133.161758 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -491.303269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.779414 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -125.918 Base-Backbone interact. energy: 0.265 local terms energy: -124.960706 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -457.776326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.776326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.443868 (E_RNA) where: Base-Base interactions energy: -347.303 where: short stacking energy: -124.396 Base-Backbone interact. energy: 0.645 local terms energy: -116.785638 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -465.938654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.938654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.679076 (E_RNA) where: Base-Base interactions energy: -349.574 where: short stacking energy: -123.314 Base-Backbone interact. energy: 0.936 local terms energy: -121.041596 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -602.677451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.677451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432886 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.000 local terms energy: -166.361667 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -589.901474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.901474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143408 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.186 local terms energy: -165.242619 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.405 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -560.644419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.154070 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -154.913 Base-Backbone interact. energy: 2.234 local terms energy: -153.384183 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -42.550 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -574.575203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380670 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.012 local terms energy: -156.098317 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -523.949146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.949146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.175521 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.275 local terms energy: -147.181244 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.927 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -517.039144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.039144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.737129 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -146.380 Base-Backbone interact. energy: -0.600 local terms energy: -132.654376 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 4.698 (S_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: 259 Temperature: 1.200000 Total energy: -515.226884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.226884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.200938 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.126 local terms energy: -133.531003 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -484.404050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.632897 (E_RNA) where: Base-Base interactions energy: -352.201 where: short stacking energy: -130.333 Base-Backbone interact. energy: 1.606 local terms energy: -135.037672 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -34.271 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -488.755592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.755592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.475687 (E_RNA) where: Base-Base interactions energy: -365.533 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.266 local terms energy: -124.676640 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 1.720 (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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -469.949773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.949773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.705566 (E_RNA) where: Base-Base interactions energy: -351.535 where: short stacking energy: -116.964 Base-Backbone interact. energy: 1.872 local terms energy: -121.042572 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -31.755 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: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -600.921324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.921324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043012 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.222 local terms energy: -164.706975 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -588.788252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.985032 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.002 local terms energy: -156.788441 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -586.059565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.059565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.331933 (E_RNA) where: Base-Base interactions energy: -424.569 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.316 local terms energy: -161.810599 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -541.333112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.333112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.751855 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.140 local terms energy: -149.552473 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -39.192 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: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -540.393266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.393266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886308 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -139.387 Base-Backbone interact. energy: 0.004 local terms energy: -145.577239 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -515.150703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.150703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.547491 (E_RNA) where: Base-Base interactions energy: -390.579 where: short stacking energy: -149.155 Base-Backbone interact. energy: 0.693 local terms energy: -129.661593 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -490.531198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.531198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.628338 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -140.441 Base-Backbone interact. energy: 2.095 local terms energy: -130.117729 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -508.122370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.122370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.890488 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -138.379 Base-Backbone interact. energy: 5.782 local terms energy: -134.393614 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -37.138 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -452.914325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.704013 (E_RNA) where: Base-Base interactions energy: -332.377 where: short stacking energy: -119.982 Base-Backbone interact. energy: -0.317 local terms energy: -121.009744 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -32.410 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -486.918277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.918277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.738140 (E_RNA) where: Base-Base interactions energy: -370.344 where: short stacking energy: -136.773 Base-Backbone interact. energy: -0.344 local terms energy: -121.050470 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -597.811059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.811059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.015797 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.125 local terms energy: -167.160874 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -52.511 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -597.162395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.162395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214599 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.123 local terms energy: -162.672491 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -584.928612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202589 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.294 local terms energy: -164.304963 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -543.533112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603615 (E_RNA) where: Base-Base interactions energy: -396.483 where: short stacking energy: -148.360 Base-Backbone interact. energy: -0.664 local terms energy: -148.657475 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -529.509148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.509148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.517470 (E_RNA) where: Base-Base interactions energy: -391.886 where: short stacking energy: -144.166 Base-Backbone interact. energy: 0.534 local terms energy: -140.166218 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -507.640650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.640650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.844259 (E_RNA) where: Base-Base interactions energy: -363.622 where: short stacking energy: -130.793 Base-Backbone interact. energy: -0.219 local terms energy: -147.003563 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -509.148372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.148372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.332953 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.378 local terms energy: -138.974856 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -505.521796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.521796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.567581 (E_RNA) where: Base-Base interactions energy: -374.460 where: short stacking energy: -141.875 Base-Backbone interact. energy: 2.966 local terms energy: -136.073808 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -487.483657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.483657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.248064 (E_RNA) where: Base-Base interactions energy: -363.778 where: short stacking energy: -131.861 Base-Backbone interact. energy: 1.261 local terms energy: -127.731345 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -479.285904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.285904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.896357 (E_RNA) where: Base-Base interactions energy: -356.797 where: short stacking energy: -133.705 Base-Backbone interact. energy: 1.548 local terms energy: -125.887561 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -596.587031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919124 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.020 local terms energy: -159.883254 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -596.212909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.212909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.449465 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.001 local terms energy: -158.202412 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -50.379 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: 262 Temperature: 1.000000 Total energy: -592.641456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.641456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755032 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.001 local terms energy: -159.465315 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -530.479065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.479065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.959937 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -140.706 Base-Backbone interact. energy: 2.916 local terms energy: -139.409810 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -531.830605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.035045 (E_RNA) where: Base-Base interactions energy: -404.135 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.126 local terms energy: -130.773638 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -527.237673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.237673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.418360 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -140.548 Base-Backbone interact. energy: 1.247 local terms energy: -133.720386 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -504.122052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.122052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.715083 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.255 local terms energy: -130.323290 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 4.593 (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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -508.774809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.082352 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -141.458 Base-Backbone interact. energy: 0.685 local terms energy: -120.468584 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -482.202676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.202676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.312408 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -139.119 Base-Backbone interact. energy: 3.722 local terms energy: -116.202854 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -462.026295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.026295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.744621 (E_RNA) where: Base-Base interactions energy: -351.079 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.481 local terms energy: -116.184466 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -607.490403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.490403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.732825 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -171.259924 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -51.477 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -590.389801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.389801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825780 (E_RNA) where: Base-Base interactions energy: -441.799 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.001 local terms energy: -149.025835 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -577.438916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.438916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.755661 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.165 local terms energy: -158.757005 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -528.881059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.881059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.412069 (E_RNA) where: Base-Base interactions energy: -387.769 where: short stacking energy: -138.920 Base-Backbone interact. energy: 0.405 local terms energy: -143.279643 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -525.114791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.114791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.544415 (E_RNA) where: Base-Base interactions energy: -383.049 where: short stacking energy: -136.966 Base-Backbone interact. energy: 1.103 local terms energy: -144.598045 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -40.818 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: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -517.822032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.822032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.480339 (E_RNA) where: Base-Base interactions energy: -379.244 where: short stacking energy: -144.299 Base-Backbone interact. energy: 1.666 local terms energy: -141.902315 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 1.658 (S_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: 263 Temperature: 1.200000 Total energy: -512.900247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.900247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.883840 (E_RNA) where: Base-Base interactions energy: -376.039 where: short stacking energy: -131.425 Base-Backbone interact. energy: -1.170 local terms energy: -137.674872 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 1.984 (S_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: 263 Temperature: 1.250000 Total energy: -486.355238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.355238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.990841 (E_RNA) where: Base-Base interactions energy: -355.838 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.751 local terms energy: -135.402243 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 5.636 (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: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -501.590182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.590182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.771636 (E_RNA) where: Base-Base interactions energy: -384.491 where: short stacking energy: -136.263 Base-Backbone interact. energy: 0.775 local terms energy: -122.055408 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -488.931846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.931846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.023294 (E_RNA) where: Base-Base interactions energy: -372.182 where: short stacking energy: -138.301 Base-Backbone interact. energy: 0.696 local terms energy: -122.536925 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -601.154457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.154457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.682406 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.002 local terms energy: -178.145898 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.329 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: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -603.252091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.620695 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -170.383473 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.356 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: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -586.091189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.091189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283721 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.000 local terms energy: -161.719133 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -521.085008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.085008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741182 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -148.900 Base-Backbone interact. energy: 2.871 local terms energy: -131.206895 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -526.419732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.419732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.385210 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -142.470 Base-Backbone interact. energy: 0.529 local terms energy: -140.907254 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -510.534604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.895591 (E_RNA) where: Base-Base interactions energy: -380.934 where: short stacking energy: -140.802 Base-Backbone interact. energy: -1.885 local terms energy: -130.076234 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -498.736927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.736927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.727234 (E_RNA) where: Base-Base interactions energy: -369.008 where: short stacking energy: -135.550 Base-Backbone interact. energy: -0.763 local terms energy: -130.956563 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -495.404666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.404666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.770233 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -126.260 Base-Backbone interact. energy: 1.550 local terms energy: -123.009532 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 2.366 (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: 264 Temperature: 1.300000 Total energy: -500.978080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.978080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.573855 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -131.782 Base-Backbone interact. energy: 1.742 local terms energy: -130.832427 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -483.250359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.250359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.562322 (E_RNA) where: Base-Base interactions energy: -364.539 where: short stacking energy: -130.934 Base-Backbone interact. energy: 0.246 local terms energy: -126.268933 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -603.789728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.789728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.003777 (E_RNA) where: Base-Base interactions energy: -446.243 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.000 local terms energy: -157.760243 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -596.014042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.286711 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.239 local terms energy: -158.461152 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.073 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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -591.625791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805105 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.000 local terms energy: -156.402521 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -537.664796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.664796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834789 (E_RNA) where: Base-Base interactions energy: -389.524 where: short stacking energy: -145.356 Base-Backbone interact. energy: -0.357 local terms energy: -149.065219 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 1.170 (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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -515.647453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797198 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -129.362 Base-Backbone interact. energy: -0.350 local terms energy: -143.295423 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 1.150 (S_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: 265 Temperature: 1.150000 Total energy: -516.557804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.557804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.305643 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.022 local terms energy: -142.266634 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -510.584312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.584312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.108634 (E_RNA) where: Base-Base interactions energy: -385.566 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.614 local terms energy: -127.928220 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 3.524 (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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -506.834197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.834197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.360082 (E_RNA) where: Base-Base interactions energy: -385.520 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.066 local terms energy: -121.774294 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -478.368030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.368030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.130161 (E_RNA) where: Base-Base interactions energy: -351.204 where: short stacking energy: -131.466 Base-Backbone interact. energy: -0.939 local terms energy: -130.986646 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -478.383706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.383706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.261577 (E_RNA) where: Base-Base interactions energy: -357.947 where: short stacking energy: -128.226 Base-Backbone interact. energy: -1.414 local terms energy: -124.433811 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -612.805910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.805910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.275670 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.000 local terms energy: -180.657515 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -52.492 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -585.210672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824626 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.003 local terms energy: -164.702509 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -549.544568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.544568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784280 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -146.492 Base-Backbone interact. energy: 0.102 local terms energy: -145.820668 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -36.535 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -573.329951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.329951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228036 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.043 local terms energy: -157.733882 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -523.687383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.687383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158253 (E_RNA) where: Base-Base interactions energy: -377.392 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.418 local terms energy: -151.348476 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -527.594097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.594097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.755076 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -143.874 Base-Backbone interact. energy: 0.065 local terms energy: -137.811636 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -514.011405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.011405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.238466 (E_RNA) where: Base-Base interactions energy: -375.577 where: short stacking energy: -134.466 Base-Backbone interact. energy: 0.829 local terms energy: -143.490680 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -509.579902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.579902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.399131 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.726 local terms energy: -124.760759 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -498.965548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.965548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.990493 (E_RNA) where: Base-Base interactions energy: -357.638 where: short stacking energy: -124.583 Base-Backbone interact. energy: 0.359 local terms energy: -142.753270 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -434.390895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.390895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.541547 (E_RNA) where: Base-Base interactions energy: -317.726 where: short stacking energy: -121.203 Base-Backbone interact. energy: -0.458 local terms energy: -131.357929 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 15.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -599.052188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608364 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.001 local terms energy: -161.558159 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -49.959 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: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -592.432035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695714 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.005 local terms energy: -163.180769 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.731 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: 267 Temperature: 1.000000 Total energy: -546.227489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.174264 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -147.675 Base-Backbone interact. energy: 0.679 local terms energy: -141.166506 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -39.579 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: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -582.431119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.931812 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.124 local terms energy: -151.256086 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -529.329722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.466520 (E_RNA) where: Base-Base interactions energy: -387.870 where: short stacking energy: -136.404 Base-Backbone interact. energy: 1.531 local terms energy: -144.127628 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -40.300 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -509.729916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.729916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.517986 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.514 local terms energy: -141.540872 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 4.788 (S_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: 267 Temperature: 1.200000 Total energy: -515.792586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.792586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.478207 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -134.929 Base-Backbone interact. energy: -0.117 local terms energy: -137.269510 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -484.554083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.554083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.433635 (E_RNA) where: Base-Base interactions energy: -360.741 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.278 local terms energy: -125.415424 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -505.244337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.244337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.373367 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.352 local terms energy: -124.870075 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -470.417100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.417100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.145729 (E_RNA) where: Base-Base interactions energy: -341.263 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.555 local terms energy: -132.327292 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 3.729 (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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -604.092743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.185345 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.001 local terms energy: -165.399162 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.927 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -593.937177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.937177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470176 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.004 local terms energy: -165.422690 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.580 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: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -582.248114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.248114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720082 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.002 local terms energy: -158.225404 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -546.457247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.457247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.661742 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.999 local terms energy: -145.167050 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -527.389358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.359024 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -142.569 Base-Backbone interact. energy: 1.197 local terms energy: -139.299608 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -510.107328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.107328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.805854 (E_RNA) where: Base-Base interactions energy: -370.352 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.775 local terms energy: -140.679234 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -511.559437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.559437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.676856 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.404 local terms energy: -142.350344 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -36.787 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -504.965947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.965947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.197837 (E_RNA) where: Base-Base interactions energy: -385.659 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.473 local terms energy: -120.066253 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -39.613 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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -484.113328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.113328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.421503 (E_RNA) where: Base-Base interactions energy: -354.494 where: short stacking energy: -126.072 Base-Backbone interact. energy: -0.825 local terms energy: -130.102333 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -478.219910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.219910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.129594 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -127.766 Base-Backbone interact. energy: -1.529 local terms energy: -119.638426 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -599.749210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.749210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950131 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.002 local terms energy: -165.678524 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.109 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -593.693066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.693066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831530 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.041 local terms energy: -167.183828 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.946 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -576.945535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.945535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262016 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.087 local terms energy: -156.687785 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -549.901199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.901199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.225010 (E_RNA) where: Base-Base interactions energy: -396.614 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.548 local terms energy: -153.062510 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -42.614 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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -516.197872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.197872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.344654 (E_RNA) where: Base-Base interactions energy: -379.391 where: short stacking energy: -142.630 Base-Backbone interact. energy: 0.078 local terms energy: -141.890784 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -499.738145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.738145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.461397 (E_RNA) where: Base-Base interactions energy: -367.190 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.280 local terms energy: -133.991563 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -34.822 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -510.263270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.263270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219093 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -136.305 Base-Backbone interact. energy: 1.720 local terms energy: -136.425588 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -507.308305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.308305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.657898 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -139.227 Base-Backbone interact. energy: 3.495 local terms energy: -134.050377 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -479.233209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.233209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.008492 (E_RNA) where: Base-Base interactions energy: -359.592 where: short stacking energy: -121.434 Base-Backbone interact. energy: -0.464 local terms energy: -119.952644 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -33.221 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -494.548986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.548986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.788051 (E_RNA) where: Base-Base interactions energy: -369.678 where: short stacking energy: -134.359 Base-Backbone interact. energy: 0.485 local terms energy: -131.594959 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.687739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.687739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.841261 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.000 local terms energy: -173.816421 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.482 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -592.169393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482955 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.002 local terms energy: -160.591085 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.123 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -582.807431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.417587 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -158.158 Base-Backbone interact. energy: 0.251 local terms energy: -159.457711 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -546.636173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.636173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.864006 (E_RNA) where: Base-Base interactions energy: -401.338 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.574 local terms energy: -146.951613 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -517.708476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.708476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.303925 (E_RNA) where: Base-Base interactions energy: -385.876 where: short stacking energy: -143.764 Base-Backbone interact. energy: 0.613 local terms energy: -133.041243 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -35.692 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -518.786944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.786944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.860681 (E_RNA) where: Base-Base interactions energy: -387.835 where: short stacking energy: -132.862 Base-Backbone interact. energy: 0.370 local terms energy: -132.395503 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -515.907231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.907231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.284044 (E_RNA) where: Base-Base interactions energy: -383.248 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.662 local terms energy: -135.374183 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -501.762754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.762754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.213812 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -134.197 Base-Backbone interact. energy: 0.804 local terms energy: -139.244038 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -39.819 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -497.624716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.624716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.716550 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -131.433 Base-Backbone interact. energy: -1.713 local terms energy: -141.950950 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 3.092 (S_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: 270 Temperature: 1.350000 Total energy: -475.508976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.508976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.505770 (E_RNA) where: Base-Base interactions energy: -356.589 where: short stacking energy: -128.115 Base-Backbone interact. energy: 1.319 local terms energy: -124.235901 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -603.946845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.946845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.158559 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.001 local terms energy: -166.417975 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -588.788803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.002876 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.157 local terms energy: -163.201636 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -592.463802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.463802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.912832 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.125 local terms energy: -158.093351 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.154 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -542.005977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.005977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.276534 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -142.974 Base-Backbone interact. energy: -2.977 local terms energy: -143.804492 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 2.271 (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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -518.626422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.626422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.435095 (E_RNA) where: Base-Base interactions energy: -392.890 where: short stacking energy: -142.760 Base-Backbone interact. energy: 1.782 local terms energy: -128.327351 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -533.163068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.163068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.770104 (E_RNA) where: Base-Base interactions energy: -381.588 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.873 local terms energy: -151.309530 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -516.689047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.689047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.548781 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -144.231 Base-Backbone interact. energy: -1.354 local terms energy: -134.243905 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -488.424668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.424668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.581547 (E_RNA) where: Base-Base interactions energy: -364.966 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.692 local terms energy: -125.922925 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -504.276020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.276020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.015171 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -135.556 Base-Backbone interact. energy: -2.053 local terms energy: -132.626179 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -456.602479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.602479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.162684 (E_RNA) where: Base-Base interactions energy: -338.220 where: short stacking energy: -108.946 Base-Backbone interact. energy: -0.040 local terms energy: -122.902033 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -30.641 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -594.250939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.250939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565845 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.001 local terms energy: -166.551494 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -598.773135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.773135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014312 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.050 local terms energy: -162.184607 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -594.797214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.557159 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.002 local terms energy: -164.026648 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -548.717715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.717715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.296018 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.960 local terms energy: -145.177830 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -39.933 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -523.568674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.568674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.630429 (E_RNA) where: Base-Base interactions energy: -380.102 where: short stacking energy: -135.463 Base-Backbone interact. energy: -0.273 local terms energy: -144.255276 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -508.850686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.850686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.022755 (E_RNA) where: Base-Base interactions energy: -367.962 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.174 local terms energy: -142.886492 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 2.172 (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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -515.279447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.279447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726246 (E_RNA) where: Base-Base interactions energy: -390.499 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.041 local terms energy: -127.698746 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -472.238806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.238806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.106851 (E_RNA) where: Base-Base interactions energy: -355.695 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.096 local terms energy: -122.315892 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 5.868 (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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -505.906820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.906820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196765 (E_RNA) where: Base-Base interactions energy: -376.534 where: short stacking energy: -131.997 Base-Backbone interact. energy: 3.410 local terms energy: -134.072899 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.290 (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: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -489.026525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.026525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.827361 (E_RNA) where: Base-Base interactions energy: -358.066 where: short stacking energy: -141.382 Base-Backbone interact. energy: -0.917 local terms energy: -133.328127 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -599.621590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.621590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.866384 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.001 local terms energy: -171.422454 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -594.670457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930997 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.006 local terms energy: -166.752158 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.264 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -586.846684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.846684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.252846 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.045 local terms energy: -161.422141 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.200 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: 273 Temperature: 1.050000 Total energy: -535.034118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.034118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.806165 (E_RNA) where: Base-Base interactions energy: -396.983 where: short stacking energy: -142.709 Base-Backbone interact. energy: 0.335 local terms energy: -139.157368 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -37.027 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -539.824180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.824180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561213 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.902 local terms energy: -143.791696 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -41.888 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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -523.696382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.696382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.308764 (E_RNA) where: Base-Base interactions energy: -383.082 where: short stacking energy: -140.605 Base-Backbone interact. energy: 1.614 local terms energy: -143.841193 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -505.358512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.358512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.148388 (E_RNA) where: Base-Base interactions energy: -370.942 where: short stacking energy: -133.550 Base-Backbone interact. energy: 0.136 local terms energy: -135.342861 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -37.225 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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -499.925473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.925473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.300738 (E_RNA) where: Base-Base interactions energy: -358.064 where: short stacking energy: -130.529 Base-Backbone interact. energy: 1.363 local terms energy: -148.600256 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 5.375 (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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -495.067595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.313753 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -135.165 Base-Backbone interact. energy: 1.972 local terms energy: -134.179252 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -483.672331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.672331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504865 (E_RNA) where: Base-Base interactions energy: -363.892 where: short stacking energy: -132.970 Base-Backbone interact. energy: 1.723 local terms energy: -124.174679 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -606.523851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.523851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590127 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.000 local terms energy: -174.304303 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.529 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: 274 Temperature: 0.950000 Total energy: -590.423088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660704 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.003 local terms energy: -165.419807 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.238 (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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -586.802515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.802515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159160 (E_RNA) where: Base-Base interactions energy: -431.088 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.002 local terms energy: -156.069819 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.703 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -539.979167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.979167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.579061 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.235 local terms energy: -147.690314 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -528.288291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.288291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.213481 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.766 local terms energy: -143.941530 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 3.925 (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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -514.034290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.034290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.897072 (E_RNA) where: Base-Base interactions energy: -374.750 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.001 local terms energy: -141.145993 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -496.007620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.007620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.717005 (E_RNA) where: Base-Base interactions energy: -365.902 where: short stacking energy: -126.447 Base-Backbone interact. energy: 1.169 local terms energy: -136.983896 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 5.709 (S_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: 274 Temperature: 1.250000 Total energy: -492.764103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.764103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.340774 (E_RNA) where: Base-Base interactions energy: -352.456 where: short stacking energy: -121.710 Base-Backbone interact. energy: -0.136 local terms energy: -142.748178 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -494.482058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.482058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760860 (E_RNA) where: Base-Base interactions energy: -376.388 where: short stacking energy: -129.047 Base-Backbone interact. energy: 0.613 local terms energy: -121.986100 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -483.210287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.210287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.683331 (E_RNA) where: Base-Base interactions energy: -362.949 where: short stacking energy: -132.563 Base-Backbone interact. energy: 3.931 local terms energy: -126.665502 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -599.552359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.552359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029528 (E_RNA) where: Base-Base interactions energy: -444.475 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.001 local terms energy: -155.554213 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -592.172495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461675 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.012 local terms energy: -162.748636 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -582.300971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.300971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.584650 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.002 local terms energy: -154.596137 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.935 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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -540.319181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.319181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.362031 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.394 local terms energy: -146.123580 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -530.726313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.726313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.399865 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -139.492 Base-Backbone interact. energy: 1.240 local terms energy: -136.650368 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -39.156 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -506.373616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.373616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515052 (E_RNA) where: Base-Base interactions energy: -379.717 where: short stacking energy: -130.577 Base-Backbone interact. energy: -0.732 local terms energy: -128.066247 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -483.554431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.554431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.086495 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -131.495 Base-Backbone interact. energy: 1.348 local terms energy: -127.459013 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -509.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.140687 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -142.349 Base-Backbone interact. energy: 0.898 local terms energy: -130.609300 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -474.144831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.144831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.093573 (E_RNA) where: Base-Base interactions energy: -353.921 where: short stacking energy: -129.566 Base-Backbone interact. energy: 2.792 local terms energy: -125.964815 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -463.058135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.058135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.469624 (E_RNA) where: Base-Base interactions energy: -359.057 where: short stacking energy: -135.385 Base-Backbone interact. energy: 8.425 local terms energy: -115.837297 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 3.411 (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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -594.936162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.936162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.232337 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.006 local terms energy: -157.249213 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -598.900187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.453494 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.042 local terms energy: -166.162545 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.834 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -587.185219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.185219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.761304 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.730 local terms energy: -153.118106 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.856 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -528.851209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.045368 (E_RNA) where: Base-Base interactions energy: -386.327 where: short stacking energy: -143.954 Base-Backbone interact. energy: -1.140 local terms energy: -142.578125 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -537.958881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.958881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.538471 (E_RNA) where: Base-Base interactions energy: -396.002 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.790 local terms energy: -141.746128 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -42.269 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -497.960505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.960505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.695773 (E_RNA) where: Base-Base interactions energy: -363.933 where: short stacking energy: -131.656 Base-Backbone interact. energy: -0.824 local terms energy: -135.938919 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -514.947882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.947882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.017198 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.381 local terms energy: -136.585566 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -481.083011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.083011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.483712 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.087 local terms energy: -122.627895 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 2.401 (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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -470.702284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.702284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.581305 (E_RNA) where: Base-Base interactions energy: -347.888 where: short stacking energy: -133.010 Base-Backbone interact. energy: 0.223 local terms energy: -127.916038 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -467.349336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.349336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.675037 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -129.434 Base-Backbone interact. energy: 1.662 local terms energy: -114.314188 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -592.445090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.609075 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.003 local terms energy: -160.930193 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -593.298192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.298192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532110 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.002 local terms energy: -159.544022 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -582.940560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.162106 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.014 local terms energy: -159.950824 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -548.050565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.050565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.823343 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -150.961 Base-Backbone interact. energy: -1.013 local terms energy: -140.219116 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -530.736356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.736356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.418335 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -143.721 Base-Backbone interact. energy: 0.629 local terms energy: -154.044067 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 1.682 (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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -524.076093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.076093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.945413 (E_RNA) where: Base-Base interactions energy: -384.231 where: short stacking energy: -145.244 Base-Backbone interact. energy: -1.583 local terms energy: -139.724795 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -510.464680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.464680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.183156 (E_RNA) where: Base-Base interactions energy: -380.463 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.769 local terms energy: -132.950337 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 3.718 (S_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: 277 Temperature: 1.250000 Total energy: -485.169950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.169950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.443820 (E_RNA) where: Base-Base interactions energy: -358.764 where: short stacking energy: -129.973 Base-Backbone interact. energy: -0.003 local terms energy: -132.677381 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -491.772231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.772231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.480263 (E_RNA) where: Base-Base interactions energy: -373.332 where: short stacking energy: -134.823 Base-Backbone interact. energy: 0.763 local terms energy: -121.911875 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 2.708 (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: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -472.081079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.081079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.802738 (E_RNA) where: Base-Base interactions energy: -341.330 where: short stacking energy: -126.939 Base-Backbone interact. energy: 2.122 local terms energy: -135.911593 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -605.219441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.429917 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.211 local terms energy: -168.509029 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -586.166022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.166022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395829 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.002 local terms energy: -154.251067 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -582.618928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.618928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166136 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.001 local terms energy: -156.039317 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -550.034408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.034408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193402 (E_RNA) where: Base-Base interactions energy: -402.037 where: short stacking energy: -149.867 Base-Backbone interact. energy: 0.643 local terms energy: -149.800330 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -520.086354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.086354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.607246 (E_RNA) where: Base-Base interactions energy: -379.056 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.985 local terms energy: -143.296332 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -520.425007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.425007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.878625 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -142.687 Base-Backbone interact. energy: -1.385 local terms energy: -138.879941 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -520.834940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.834940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.011874 (E_RNA) where: Base-Base interactions energy: -385.155 where: short stacking energy: -141.892 Base-Backbone interact. energy: 1.651 local terms energy: -138.507866 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -490.159913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.159913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.933017 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.006 local terms energy: -124.107876 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 4.773 (S_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: 278 Temperature: 1.300000 Total energy: -489.612990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.612990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.814366 (E_RNA) where: Base-Base interactions energy: -369.213 where: short stacking energy: -128.187 Base-Backbone interact. energy: 0.857 local terms energy: -123.633476 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -475.925326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.925326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.125966 (E_RNA) where: Base-Base interactions energy: -354.888 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.013 local terms energy: -126.033545 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -602.129608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.129608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.788056 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.001 local terms energy: -170.209186 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -588.567737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966086 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.001 local terms energy: -161.695624 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.073 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -582.947344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.947344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153207 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.057 local terms energy: -155.191651 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -551.012913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.012913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.049201 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -143.925 Base-Backbone interact. energy: 0.961 local terms energy: -148.417105 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -539.264092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.800177 (E_RNA) where: Base-Base interactions energy: -397.015 where: short stacking energy: -138.492 Base-Backbone interact. energy: -2.477 local terms energy: -140.556643 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -514.345233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.345233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.911315 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -135.279 Base-Backbone interact. energy: -1.876 local terms energy: -139.144256 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -41.148 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -513.991594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.991594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.755140 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -150.234 Base-Backbone interact. energy: 2.011 local terms energy: -129.460965 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 5.764 (S_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: 279 Temperature: 1.250000 Total energy: -479.633189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.633189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.613834 (E_RNA) where: Base-Base interactions energy: -362.887 where: short stacking energy: -132.194 Base-Backbone interact. energy: 4.567 local terms energy: -127.294537 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 5.981 (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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -489.069133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.069133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222955 (E_RNA) where: Base-Base interactions energy: -367.756 where: short stacking energy: -129.023 Base-Backbone interact. energy: 0.565 local terms energy: -123.032119 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 1.154 (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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -452.462136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.462136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.374765 (E_RNA) where: Base-Base interactions energy: -334.364 where: short stacking energy: -122.520 Base-Backbone interact. energy: -0.212 local terms energy: -122.798801 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -595.965431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.965431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.299643 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.044 local terms energy: -164.671717 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -601.521948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.676640 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.002 local terms energy: -165.627100 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.080 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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -593.561864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962204 (E_RNA) where: Base-Base interactions energy: -424.711 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.002 local terms energy: -169.249211 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -537.755245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.755245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.943402 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.269 local terms energy: -153.716358 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -525.629102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.629102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.414721 (E_RNA) where: Base-Base interactions energy: -387.221 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.831 local terms energy: -138.538161 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -523.097092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.097092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.015966 (E_RNA) where: Base-Base interactions energy: -373.532 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.800 local terms energy: -152.100582 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -511.691637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.691637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.507951 (E_RNA) where: Base-Base interactions energy: -369.661 where: short stacking energy: -132.530 Base-Backbone interact. energy: 0.035 local terms energy: -142.881485 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -42.038 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -492.017836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.017836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.753139 (E_RNA) where: Base-Base interactions energy: -359.128 where: short stacking energy: -127.111 Base-Backbone interact. energy: 3.148 local terms energy: -142.773259 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -480.438465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.438465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.917642 (E_RNA) where: Base-Base interactions energy: -363.248 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.282 local terms energy: -118.388284 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -440.291856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.291856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.095709 (E_RNA) where: Base-Base interactions energy: -336.454 where: short stacking energy: -112.542 Base-Backbone interact. energy: 0.808 local terms energy: -107.203136 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -604.580605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.580605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694920 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.002 local terms energy: -168.145200 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -592.820319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.820319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961241 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.002 local terms energy: -159.913871 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -571.287688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.287688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.511099 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.005 local terms energy: -142.272668 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.292 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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -544.639051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.639051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556708 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -144.523 Base-Backbone interact. energy: 0.472 local terms energy: -155.181508 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 1.918 (S_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: -514.509602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.509602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.816867 (E_RNA) where: Base-Base interactions energy: -377.547 where: short stacking energy: -135.931 Base-Backbone interact. energy: 1.381 local terms energy: -140.906876 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -514.695338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.695338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.583799 (E_RNA) where: Base-Base interactions energy: -373.049 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.648 local terms energy: -143.362561 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -509.986023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.986023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.557144 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.461 local terms energy: -125.861199 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -36.932 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -495.063692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.063692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.710721 (E_RNA) where: Base-Base interactions energy: -378.743 where: short stacking energy: -138.680 Base-Backbone interact. energy: 0.010 local terms energy: -121.485274 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 4.647 (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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -481.753905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.753905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.075732 (E_RNA) where: Base-Base interactions energy: -344.661 where: short stacking energy: -131.665 Base-Backbone interact. energy: 0.981 local terms energy: -145.396454 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -452.818538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.818538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.276308 (E_RNA) where: Base-Base interactions energy: -341.348 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.138 local terms energy: -113.790419 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -600.902644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.176903 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.046 local terms energy: -164.810223 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -591.556425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706761 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.009 local terms energy: -156.542828 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.083 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -574.892269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.892269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.442871 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -155.454 Base-Backbone interact. energy: 0.422 local terms energy: -154.237485 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.102 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -543.322870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.322870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055233 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -151.150 Base-Backbone interact. energy: 7.431 local terms energy: -143.856471 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -41.241 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -524.236146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.236146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.956410 (E_RNA) where: Base-Base interactions energy: -395.821 where: short stacking energy: -148.959 Base-Backbone interact. energy: -1.680 local terms energy: -127.455958 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -517.004645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.004645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.025638 (E_RNA) where: Base-Base interactions energy: -381.886 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.449 local terms energy: -135.690511 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 1.021 (S_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: 282 Temperature: 1.200000 Total energy: -514.333166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.333166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997139 (E_RNA) where: Base-Base interactions energy: -375.995 where: short stacking energy: -139.692 Base-Backbone interact. energy: 1.086 local terms energy: -140.087755 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -492.275393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.275393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.606164 (E_RNA) where: Base-Base interactions energy: -366.100 where: short stacking energy: -134.940 Base-Backbone interact. energy: -0.735 local terms energy: -127.770866 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -482.108521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.108521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.914222 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.023 local terms energy: -119.883628 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -36.333 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: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -449.211405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.211405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.681835 (E_RNA) where: Base-Base interactions energy: -338.300 where: short stacking energy: -120.105 Base-Backbone interact. energy: -0.113 local terms energy: -116.805197 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -598.722422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204565 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.001 local terms energy: -171.307676 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -583.273054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.273054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632037 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.006 local terms energy: -161.733715 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -586.895148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269117 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.020 local terms energy: -157.753545 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -538.344298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.882621 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -145.277 Base-Backbone interact. energy: 1.328 local terms energy: -141.301318 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 1.538 (S_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: 283 Temperature: 1.100000 Total energy: -536.751765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.751765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.433815 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.910 local terms energy: -144.442416 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -42.052 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -511.715135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.715135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.249146 (E_RNA) where: Base-Base interactions energy: -386.192 where: short stacking energy: -142.679 Base-Backbone interact. energy: 0.987 local terms energy: -130.044157 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -531.397495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.397495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.526177 (E_RNA) where: Base-Base interactions energy: -390.649 where: short stacking energy: -148.627 Base-Backbone interact. energy: -0.181 local terms energy: -141.696725 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -483.224993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.224993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.497742 (E_RNA) where: Base-Base interactions energy: -366.923 where: short stacking energy: -133.638 Base-Backbone interact. energy: 0.778 local terms energy: -118.352745 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -476.933664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.933664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.205789 (E_RNA) where: Base-Base interactions energy: -361.115 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.054 local terms energy: -120.037359 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -476.507909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.507909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.519495 (E_RNA) where: Base-Base interactions energy: -350.533 where: short stacking energy: -120.369 Base-Backbone interact. energy: 1.721 local terms energy: -132.386147 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -589.192894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347629 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.041 local terms energy: -160.247937 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -46.295 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: 284 Temperature: 0.950000 Total energy: -591.280594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.280594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739146 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.014 local terms energy: -162.435111 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -575.760136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.760136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.875143 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.015 local terms energy: -153.652670 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -538.291830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.291830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.115116 (E_RNA) where: Base-Base interactions energy: -398.356 where: short stacking energy: -140.078 Base-Backbone interact. energy: 0.786 local terms energy: -141.545284 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -38.968 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -542.075762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.075762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.440144 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -141.793 Base-Backbone interact. energy: -1.493 local terms energy: -146.157173 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -43.351 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -505.734097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.734097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.793346 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -139.482 Base-Backbone interact. energy: 1.420 local terms energy: -138.899207 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -512.968821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.968821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.510215 (E_RNA) where: Base-Base interactions energy: -378.766 where: short stacking energy: -140.692 Base-Backbone interact. energy: 1.465 local terms energy: -136.209159 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -490.244840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.244840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.191306 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -133.144 Base-Backbone interact. energy: 4.944 local terms energy: -133.548974 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -489.007581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.007581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.328530 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -135.305 Base-Backbone interact. energy: 0.617 local terms energy: -117.404459 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -471.234746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.234746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.000398 (E_RNA) where: Base-Base interactions energy: -352.038 where: short stacking energy: -124.504 Base-Backbone interact. energy: 5.693 local terms energy: -125.655291 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -34.545 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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -593.924395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973554 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.001 local terms energy: -165.090394 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.137 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -585.745853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.860534 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.364 local terms energy: -154.734996 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -579.731211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066475 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.004 local terms energy: -156.281997 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.076 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: 285 Temperature: 1.050000 Total energy: -540.755923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.755923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.194257 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -147.658 Base-Backbone interact. energy: 2.307 local terms energy: -141.061457 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -515.990372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.990372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.800623 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -136.761 Base-Backbone interact. energy: 0.426 local terms energy: -130.527713 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -515.854405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.854405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.588363 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -143.923 Base-Backbone interact. energy: -1.419 local terms energy: -133.685248 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -521.827241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.827241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.353067 (E_RNA) where: Base-Base interactions energy: -397.001 where: short stacking energy: -146.695 Base-Backbone interact. energy: -1.054 local terms energy: -129.298669 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -505.014712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.014712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.653132 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -135.652 Base-Backbone interact. energy: 3.977 local terms energy: -130.091114 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -490.276826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.276826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.284603 (E_RNA) where: Base-Base interactions energy: -370.437 where: short stacking energy: -129.555 Base-Backbone interact. energy: 0.688 local terms energy: -121.536140 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -35.310 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: 285 Temperature: 1.350000 Total energy: -462.850386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.850386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.141589 (E_RNA) where: Base-Base interactions energy: -345.206 where: short stacking energy: -123.645 Base-Backbone interact. energy: -0.074 local terms energy: -122.524520 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -595.603213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747013 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.007 local terms energy: -153.590029 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.581 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: 286 Temperature: 0.950000 Total energy: -578.188815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535425 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.272 local terms energy: -152.430462 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -562.720384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.948426 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.025 local terms energy: -153.935563 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -49.940 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -551.058516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.058516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.492840 (E_RNA) where: Base-Base interactions energy: -406.438 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.346 local terms energy: -144.709327 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -40.316 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -518.403707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.403707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822389 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -136.896 Base-Backbone interact. energy: -0.573 local terms energy: -143.657419 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -512.828749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.828749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.771441 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.120 local terms energy: -133.400040 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.943 (S_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: 286 Temperature: 1.200000 Total energy: -491.538794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.538794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.391941 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -133.594 Base-Backbone interact. energy: -1.627 local terms energy: -122.870558 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -488.764212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.764212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.540491 (E_RNA) where: Base-Base interactions energy: -377.685 where: short stacking energy: -138.779 Base-Backbone interact. energy: -1.247 local terms energy: -113.608153 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 3.776 (S_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: 286 Temperature: 1.300000 Total energy: -485.017906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.017906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.781883 (E_RNA) where: Base-Base interactions energy: -351.493 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.053 local terms energy: -135.235825 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -453.462021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.462021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.274089 (E_RNA) where: Base-Base interactions energy: -349.680 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.029 local terms energy: -105.836692 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 1.812 (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: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -593.627989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890185 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.000 local terms energy: -161.513814 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -51.868 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -573.531792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609912 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -163.063 Base-Backbone interact. energy: 0.832 local terms energy: -141.764082 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -582.521796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.521796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801528 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.001 local terms energy: -154.550716 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.129 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -535.500919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.500919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.055084 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.501 local terms energy: -140.335205 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -526.986789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.986789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.256943 (E_RNA) where: Base-Base interactions energy: -383.494 where: short stacking energy: -136.954 Base-Backbone interact. energy: 0.179 local terms energy: -145.426513 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -496.867500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.867500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.703863 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.974 local terms energy: -131.934854 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -500.617489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.617489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.385391 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -133.109 Base-Backbone interact. energy: 0.911 local terms energy: -130.701733 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -36.885 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -488.927021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.927021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091384 (E_RNA) where: Base-Base interactions energy: -365.875 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.218 local terms energy: -127.998231 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 5.164 (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: 287 Temperature: 1.300000 Total energy: -478.555316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.555316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.299140 (E_RNA) where: Base-Base interactions energy: -351.730 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.230 local terms energy: -128.632513 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -458.159879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.159879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.116265 (E_RNA) where: Base-Base interactions energy: -357.980 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.608 local terms energy: -102.528180 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -600.282296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545814 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.041 local terms energy: -165.405628 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -51.309 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -581.608299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.975830 (E_RNA) where: Base-Base interactions energy: -428.754 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.189 local terms energy: -153.031915 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -47.685 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -594.187615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.330492 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.002 local terms energy: -158.841012 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -524.823471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.823471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.525004 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -134.974 Base-Backbone interact. energy: -1.161 local terms energy: -148.842459 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -530.091726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.091726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.175467 (E_RNA) where: Base-Base interactions energy: -398.373 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.366 local terms energy: -133.559106 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -514.205752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.205752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.727447 (E_RNA) where: Base-Base interactions energy: -380.337 where: short stacking energy: -139.173 Base-Backbone interact. energy: -0.892 local terms energy: -134.497741 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -502.488014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.488014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.008613 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -132.647 Base-Backbone interact. energy: 1.538 local terms energy: -129.390134 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -490.277973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.277973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.402993 (E_RNA) where: Base-Base interactions energy: -358.547 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.599 local terms energy: -133.256744 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -477.070364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.070364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.222894 (E_RNA) where: Base-Base interactions energy: -357.265 where: short stacking energy: -130.788 Base-Backbone interact. energy: 1.684 local terms energy: -123.641897 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 2.153 (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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -487.495820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.495820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.617531 (E_RNA) where: Base-Base interactions energy: -366.372 where: short stacking energy: -135.538 Base-Backbone interact. energy: -0.198 local terms energy: -124.047148 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -601.585347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.585347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.800321 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.238 local terms energy: -160.881410 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -592.399014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.399014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739853 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.000 local terms energy: -165.472856 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.345 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: 289 Temperature: 1.000000 Total energy: -582.356555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505064 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.017 local terms energy: -153.188487 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -50.758 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: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -541.373113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.373113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.329714 (E_RNA) where: Base-Base interactions energy: -394.852 where: short stacking energy: -140.945 Base-Backbone interact. energy: 0.155 local terms energy: -147.633450 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -39.726 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -516.783869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.166781 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -139.341 Base-Backbone interact. energy: 2.226 local terms energy: -143.393897 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 5.383 (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: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -506.445483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.445483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.760973 (E_RNA) where: Base-Base interactions energy: -370.718 where: short stacking energy: -134.395 Base-Backbone interact. energy: 2.728 local terms energy: -144.116379 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -525.506382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.506382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.156884 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.099 local terms energy: -132.300918 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -38.171 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -504.733935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.610312 (E_RNA) where: Base-Base interactions energy: -364.368 where: short stacking energy: -131.275 Base-Backbone interact. energy: -0.008 local terms energy: -143.234925 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 2.876 (S_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: 289 Temperature: 1.300000 Total energy: -481.511551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776191 (E_RNA) where: Base-Base interactions energy: -361.977 where: short stacking energy: -133.734 Base-Backbone interact. energy: 0.685 local terms energy: -121.484092 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -32.821 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -477.570798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.832771 (E_RNA) where: Base-Base interactions energy: -350.879 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.319 local terms energy: -130.269378 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -598.947188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.947188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086357 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.588 local terms energy: -167.356239 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -52.180 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -590.261686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584281 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.156 local terms energy: -161.375130 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.574 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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -543.272233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.272233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.560363 (E_RNA) where: Base-Base interactions energy: -395.931 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.702 local terms energy: -149.927405 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 3.288 (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: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -573.839651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280538 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.010 local terms energy: -150.757772 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -527.390715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.390715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.530320 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -139.368 Base-Backbone interact. energy: -1.193 local terms energy: -133.672583 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -507.793024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.793024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.491973 (E_RNA) where: Base-Base interactions energy: -375.361 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.672 local terms energy: -138.458909 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -514.920595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.920595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.123470 (E_RNA) where: Base-Base interactions energy: -379.838 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.631 local terms energy: -135.654084 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -500.127858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.127858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.535826 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.599 local terms energy: -127.178621 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -469.585569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.585569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.853175 (E_RNA) where: Base-Base interactions energy: -357.365 where: short stacking energy: -128.952 Base-Backbone interact. energy: 1.132 local terms energy: -116.852113 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -442.328536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.328536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.496687 (E_RNA) where: Base-Base interactions energy: -330.118 where: short stacking energy: -113.397 Base-Backbone interact. energy: 0.173 local terms energy: -113.551577 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -608.878798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.878798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943918 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.001 local terms energy: -170.581982 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -592.640863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.640863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960733 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.122 local terms energy: -168.018924 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -548.821033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.821033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.305477 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -148.927 Base-Backbone interact. energy: -1.615 local terms energy: -149.492757 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -582.180530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493418 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.198 local terms energy: -160.583913 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -526.183063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.183063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.481231 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -138.864 Base-Backbone interact. energy: 1.107 local terms energy: -140.117774 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -512.882922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.882922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.634230 (E_RNA) where: Base-Base interactions energy: -382.237 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.574 local terms energy: -132.009642 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -489.334164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.334164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.486831 (E_RNA) where: Base-Base interactions energy: -363.511 where: short stacking energy: -130.386 Base-Backbone interact. energy: -0.198 local terms energy: -127.778077 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -485.548092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.548092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.347904 (E_RNA) where: Base-Base interactions energy: -360.384 where: short stacking energy: -123.024 Base-Backbone interact. energy: 5.467 local terms energy: -133.690685 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -486.311657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.311657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.101074 (E_RNA) where: Base-Base interactions energy: -366.349 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.090 local terms energy: -120.662307 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -31.461 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -453.382069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.382069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.030440 (E_RNA) where: Base-Base interactions energy: -335.693 where: short stacking energy: -126.143 Base-Backbone interact. energy: 0.560 local terms energy: -121.897947 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -601.651463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.824820 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.257 local terms energy: -171.751788 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -592.351766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796239 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.001 local terms energy: -158.013136 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -586.816905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.816905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.352045 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.005 local terms energy: -156.794984 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -53.129 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -540.388696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.388696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.602365 (E_RNA) where: Base-Base interactions energy: -407.378 where: short stacking energy: -152.637 Base-Backbone interact. energy: 1.234 local terms energy: -138.458667 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -532.486626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.486626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.866881 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -147.538 Base-Backbone interact. energy: 1.132 local terms energy: -140.508159 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -38.408 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -521.656629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.656629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.986375 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -140.665 Base-Backbone interact. energy: 1.352 local terms energy: -142.692003 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -509.069574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.069574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.474858 (E_RNA) where: Base-Base interactions energy: -384.474 where: short stacking energy: -140.558 Base-Backbone interact. energy: 1.575 local terms energy: -126.576219 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -494.256389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.256389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.614312 (E_RNA) where: Base-Base interactions energy: -364.409 where: short stacking energy: -139.417 Base-Backbone interact. energy: 1.267 local terms energy: -133.901007 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -482.519567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.519567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.831980 (E_RNA) where: Base-Base interactions energy: -361.937 where: short stacking energy: -142.007 Base-Backbone interact. energy: -1.288 local terms energy: -124.607378 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -464.004225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.004225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.229255 (E_RNA) where: Base-Base interactions energy: -352.492 where: short stacking energy: -123.558 Base-Backbone interact. energy: 0.097 local terms energy: -113.834675 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -35.539 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -594.424172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.811452 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.000 local terms energy: -164.772142 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.267 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -592.619120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863608 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.000 local terms energy: -167.549619 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -599.800106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.800106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.975491 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.413 local terms energy: -161.388373 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.955 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -542.313297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.604138 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -149.546 Base-Backbone interact. energy: 1.337 local terms energy: -136.482020 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -37.522 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: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -530.125883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.125883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.537862 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -141.872 Base-Backbone interact. energy: 2.839 local terms energy: -132.253259 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -40.321 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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -522.697400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.697400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.231792 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -145.138 Base-Backbone interact. energy: 1.529 local terms energy: -145.701155 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -511.660847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.660847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.652135 (E_RNA) where: Base-Base interactions energy: -382.720 where: short stacking energy: -138.067 Base-Backbone interact. energy: 0.661 local terms energy: -131.593345 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 1.991 (S_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: 293 Temperature: 1.250000 Total energy: -511.356399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.356399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.355775 (E_RNA) where: Base-Base interactions energy: -372.951 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.270 local terms energy: -139.157668 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -482.866116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.866116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.957536 (E_RNA) where: Base-Base interactions energy: -374.775 where: short stacking energy: -131.813 Base-Backbone interact. energy: -0.114 local terms energy: -110.137990 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -453.979519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.979519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.946274 (E_RNA) where: Base-Base interactions energy: -342.819 where: short stacking energy: -122.567 Base-Backbone interact. energy: -0.115 local terms energy: -116.355361 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -606.201656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.201656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518923 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.003 local terms energy: -167.695087 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -588.196784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.196784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536774 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.043 local terms energy: -159.958848 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -586.441438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.441438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635645 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.000 local terms energy: -164.206704 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.773 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: 294 Temperature: 1.050000 Total energy: -548.460421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.460421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.865982 (E_RNA) where: Base-Base interactions energy: -409.514 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.046 local terms energy: -139.306466 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -538.150490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.150490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.257088 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -142.899 Base-Backbone interact. energy: -1.142 local terms energy: -138.430730 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 1.107 (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: 294 Temperature: 1.150000 Total energy: -527.375168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.375168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078308 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -145.237 Base-Backbone interact. energy: -1.146 local terms energy: -136.818437 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -38.143 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: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -510.360229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.360229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.882975 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -137.437 Base-Backbone interact. energy: 0.214 local terms energy: -130.262776 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -510.677875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.677875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.587346 (E_RNA) where: Base-Base interactions energy: -381.541 where: short stacking energy: -140.403 Base-Backbone interact. energy: 0.184 local terms energy: -134.230282 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -478.894423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.894423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.450664 (E_RNA) where: Base-Base interactions energy: -360.277 where: short stacking energy: -128.329 Base-Backbone interact. energy: 0.728 local terms energy: -121.901564 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -32.764 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: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -485.729797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.729797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.281324 (E_RNA) where: Base-Base interactions energy: -358.553 where: short stacking energy: -123.875 Base-Backbone interact. energy: -0.732 local terms energy: -128.996942 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 2.552 (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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -602.830080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.107292 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.123 local terms energy: -162.214403 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -602.297155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.508259 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.481 local terms energy: -166.308186 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -577.251690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369607 (E_RNA) where: Base-Base interactions energy: -418.252 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.004 local terms energy: -159.113323 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -549.235448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.235448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.752840 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -148.425 Base-Backbone interact. energy: 1.011 local terms energy: -144.710673 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -539.386297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.934644 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -147.478 Base-Backbone interact. energy: -1.353 local terms energy: -150.824606 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -40.589 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: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -520.213988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.213988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.087908 (E_RNA) where: Base-Base interactions energy: -381.098 where: short stacking energy: -139.031 Base-Backbone interact. energy: 1.034 local terms energy: -143.459985 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -518.398432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.398432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.476773 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -137.999 Base-Backbone interact. energy: -1.238 local terms energy: -135.155011 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -492.597510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.597510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.977713 (E_RNA) where: Base-Base interactions energy: -366.276 where: short stacking energy: -138.220 Base-Backbone interact. energy: 3.247 local terms energy: -131.949048 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -475.278967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.278967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.677296 (E_RNA) where: Base-Base interactions energy: -357.183 where: short stacking energy: -129.492 Base-Backbone interact. energy: 0.393 local terms energy: -121.890680 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -463.414170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.414170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.403303 (E_RNA) where: Base-Base interactions energy: -348.194 where: short stacking energy: -123.442 Base-Backbone interact. energy: 0.426 local terms energy: -118.634742 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 2.989 (S_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: 296 Temperature: 0.900000 Total energy: -598.676123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.676123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.032414 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.000 local terms energy: -168.491017 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -592.958839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.958839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534273 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.001 local terms energy: -158.018080 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.153 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -551.555496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.555496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982539 (E_RNA) where: Base-Base interactions energy: -403.419 where: short stacking energy: -143.980 Base-Backbone interact. energy: -1.063 local terms energy: -148.414022 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -570.095002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.095002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.191327 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.001 local terms energy: -142.824073 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -524.605917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.605917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.076904 (E_RNA) where: Base-Base interactions energy: -387.723 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.429 local terms energy: -139.340496 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -522.704737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.704737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.197063 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -144.450 Base-Backbone interact. energy: -1.450 local terms energy: -137.862616 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 6.492 (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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -514.487607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.487607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.196496 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -137.601 Base-Backbone interact. energy: -1.182 local terms energy: -140.735829 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -501.850444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.850444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.507143 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -141.154 Base-Backbone interact. energy: 2.103 local terms energy: -132.664212 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -497.437004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.437004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.776232 (E_RNA) where: Base-Base interactions energy: -366.215 where: short stacking energy: -127.727 Base-Backbone interact. energy: 1.126 local terms energy: -133.687137 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -456.425197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.425197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.610675 (E_RNA) where: Base-Base interactions energy: -352.493 where: short stacking energy: -132.472 Base-Backbone interact. energy: 1.142 local terms energy: -108.939349 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -603.135947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248557 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.004 local terms energy: -166.614198 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -594.164386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.164386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.633947 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.003 local terms energy: -160.811202 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -50.206 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -552.106449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.106449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.727128 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.472 local terms energy: -146.637025 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -37.897 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: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -570.042057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.057068 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.000 local terms energy: -156.415339 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -50.192 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -523.582841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.582841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.726900 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.544 local terms energy: -141.564320 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -518.630321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.630321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.762990 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -137.254 Base-Backbone interact. energy: -1.037 local terms energy: -138.970177 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -505.684684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.684684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.657841 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -143.635 Base-Backbone interact. energy: -0.703 local terms energy: -128.905584 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 2.973 (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: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -510.998378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.998378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.604480 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -128.269 Base-Backbone interact. energy: -1.515 local terms energy: -134.116581 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -35.694 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: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -482.536876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.536876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.469989 (E_RNA) where: Base-Base interactions energy: -356.007 where: short stacking energy: -129.742 Base-Backbone interact. energy: 0.531 local terms energy: -128.993728 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -476.298166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.298166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.030245 (E_RNA) where: Base-Base interactions energy: -347.769 where: short stacking energy: -126.181 Base-Backbone interact. energy: 1.115 local terms energy: -131.376293 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -597.302699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.441048 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.001 local terms energy: -167.180882 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -50.730 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -588.969875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.034825 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.868 local terms energy: -160.490875 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.897 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: 298 Temperature: 1.000000 Total energy: -592.378326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.815597 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.001 local terms energy: -163.398169 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -528.772446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.772446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.221643 (E_RNA) where: Base-Base interactions energy: -391.338 where: short stacking energy: -145.748 Base-Backbone interact. energy: 1.989 local terms energy: -141.405711 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -526.649716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.649716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.804571 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -137.174 Base-Backbone interact. energy: -1.456 local terms energy: -144.213993 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -510.900361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.900361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.017207 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -135.771 Base-Backbone interact. energy: 2.805 local terms energy: -129.790627 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -502.113181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.113181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.777374 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -137.414 Base-Backbone interact. energy: 2.297 local terms energy: -135.234842 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -499.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.734825 (E_RNA) where: Base-Base interactions energy: -379.421 where: short stacking energy: -142.755 Base-Backbone interact. energy: 0.936 local terms energy: -122.249815 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -36.937 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: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -505.290114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.290114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.075291 (E_RNA) where: Base-Base interactions energy: -382.963 where: short stacking energy: -137.093 Base-Backbone interact. energy: -0.220 local terms energy: -130.598556 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -480.989769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.989769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.545311 (E_RNA) where: Base-Base interactions energy: -369.434 where: short stacking energy: -134.004 Base-Backbone interact. energy: 0.151 local terms energy: -114.079995 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -598.882374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.882374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137616 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.006 local terms energy: -167.509616 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -48.680 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: 299 Temperature: 0.950000 Total energy: -590.548987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.548987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816247 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.013 local terms energy: -164.378815 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.379 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -569.217131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.217131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.640150 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.637 local terms energy: -143.524938 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -543.513981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.855630 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -145.784 Base-Backbone interact. energy: 0.030 local terms energy: -137.637388 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -531.074657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.074657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.106701 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -144.249 Base-Backbone interact. energy: 1.261 local terms energy: -147.480213 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -515.805786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.805786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105335 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -142.334 Base-Backbone interact. energy: 2.245 local terms energy: -139.095176 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -522.338046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.338046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.761488 (E_RNA) where: Base-Base interactions energy: -387.165 where: short stacking energy: -142.100 Base-Backbone interact. energy: 0.970 local terms energy: -137.566544 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -503.029275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.029275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.177922 (E_RNA) where: Base-Base interactions energy: -370.211 where: short stacking energy: -133.153 Base-Backbone interact. energy: 0.410 local terms energy: -137.376981 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -491.502811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.502811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765917 (E_RNA) where: Base-Base interactions energy: -363.018 where: short stacking energy: -126.730 Base-Backbone interact. energy: 0.612 local terms energy: -133.359633 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -476.433637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.433637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.309854 (E_RNA) where: Base-Base interactions energy: -340.655 where: short stacking energy: -123.483 Base-Backbone interact. energy: 1.255 local terms energy: -139.689622 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -597.622216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.622216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962116 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -170.685344 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -591.012712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.012712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793229 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.638 local terms energy: -158.124526 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -559.686925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.686925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.532267 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -154.673 Base-Backbone interact. energy: 0.499 local terms energy: -142.926451 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -568.510088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.510088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.922445 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.001 local terms energy: -141.891675 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -526.436205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.436205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.702782 (E_RNA) where: Base-Base interactions energy: -381.215 where: short stacking energy: -138.254 Base-Backbone interact. energy: 3.934 local terms energy: -150.591262 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -510.690756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.690756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.977263 (E_RNA) where: Base-Base interactions energy: -385.144 where: short stacking energy: -138.419 Base-Backbone interact. energy: 0.615 local terms energy: -131.978306 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -511.788269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.788269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.081254 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -139.800 Base-Backbone interact. energy: 1.487 local terms energy: -133.976411 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -521.148004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.148004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.198688 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -134.391 Base-Backbone interact. energy: 0.142 local terms energy: -143.235605 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -497.560166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.560166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.835151 (E_RNA) where: Base-Base interactions energy: -363.167 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.553 local terms energy: -137.296962 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -495.212808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.212808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.667940 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -140.653 Base-Backbone interact. energy: 1.719 local terms energy: -120.547822 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -37.417 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: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -599.065305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175607 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.171 local terms energy: -159.067324 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -600.900321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472692 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.000 local terms energy: -164.965803 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.632 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: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -559.249229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.249229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.144918 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.931 local terms energy: -150.787939 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -569.711681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.849544 (E_RNA) where: Base-Base interactions energy: -412.226 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.002 local terms energy: -158.772991 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -537.343743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.343743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.329519 (E_RNA) where: Base-Base interactions energy: -390.990 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.344 local terms energy: -149.462334 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -523.761743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.761743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.987462 (E_RNA) where: Base-Base interactions energy: -391.123 where: short stacking energy: -142.574 Base-Backbone interact. energy: 0.033 local terms energy: -133.897236 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -517.616442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.616442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.096193 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -131.551 Base-Backbone interact. energy: 1.865 local terms energy: -136.933212 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -509.266222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.266222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.164500 (E_RNA) where: Base-Base interactions energy: -373.808 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.397 local terms energy: -136.955483 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -493.056722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.056722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.908059 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -137.656 Base-Backbone interact. energy: 2.501 local terms energy: -128.894707 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -489.577429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.577429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.411214 (E_RNA) where: Base-Base interactions energy: -364.914 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.916 local terms energy: -128.581098 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -40.858 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: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -598.078474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.078474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226655 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.098 local terms energy: -164.658669 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -50.093 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -596.640868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.640868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.932460 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.003 local terms energy: -162.726759 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.436 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -601.535732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.535732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.830989 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.000 local terms energy: -170.923177 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -539.622289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.622289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.495195 (E_RNA) where: Base-Base interactions energy: -399.085 where: short stacking energy: -148.529 Base-Backbone interact. energy: 1.477 local terms energy: -142.887083 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -529.284417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.284417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.812107 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -147.551 Base-Backbone interact. energy: -2.125 local terms energy: -131.920142 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -37.227 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: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -508.283963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.283963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.060316 (E_RNA) where: Base-Base interactions energy: -379.035 where: short stacking energy: -140.221 Base-Backbone interact. energy: -0.198 local terms energy: -132.428516 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -502.113234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.113234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.176766 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -137.348 Base-Backbone interact. energy: 0.126 local terms energy: -127.033732 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 2.064 (S_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: 302 Temperature: 1.250000 Total energy: -516.768195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.768195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.397415 (E_RNA) where: Base-Base interactions energy: -381.600 where: short stacking energy: -142.898 Base-Backbone interact. energy: 2.117 local terms energy: -139.914623 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -473.774029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.774029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.951421 (E_RNA) where: Base-Base interactions energy: -356.756 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.717 local terms energy: -118.478996 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -484.014909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.014909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.164591 (E_RNA) where: Base-Base interactions energy: -357.868 where: short stacking energy: -132.618 Base-Backbone interact. energy: 1.500 local terms energy: -129.793401 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -590.727678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945963 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.053 local terms energy: -162.136127 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.406714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.406714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.472943 (E_RNA) where: Base-Base interactions energy: -427.925 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.332 local terms energy: -164.216565 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -583.972550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.972550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.114229 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.042 local terms energy: -161.175479 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -556.251565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.251565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680794 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -152.731 Base-Backbone interact. energy: -1.849 local terms energy: -138.476540 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -533.710676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.710676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.285048 (E_RNA) where: Base-Base interactions energy: -391.924 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.931 local terms energy: -141.430309 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -533.996442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.996442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.371201 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -148.492 Base-Backbone interact. energy: 1.824 local terms energy: -143.276155 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -498.933756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.933756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.999618 (E_RNA) where: Base-Base interactions energy: -381.622 where: short stacking energy: -137.148 Base-Backbone interact. energy: 0.571 local terms energy: -118.948657 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -525.973093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.973093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.963469 (E_RNA) where: Base-Base interactions energy: -390.646 where: short stacking energy: -140.631 Base-Backbone interact. energy: 3.124 local terms energy: -141.610171 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -484.550363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.550363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.732092 (E_RNA) where: Base-Base interactions energy: -360.970 where: short stacking energy: -123.526 Base-Backbone interact. energy: -0.750 local terms energy: -124.012030 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -487.732361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.732361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.022536 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -125.926 Base-Backbone interact. energy: -0.948 local terms energy: -117.743872 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -35.958 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: 304 Temperature: 0.900000 Total energy: -596.654258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685883 (E_RNA) where: Base-Base interactions energy: -434.703 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.001 local terms energy: -161.982257 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.074 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -594.518300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.518300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573276 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.015 local terms energy: -161.422106 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -605.626317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.626317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.856808 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.002 local terms energy: -168.719504 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.478 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -549.299699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.299699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224820 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.515 local terms energy: -140.543657 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -538.281855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.281855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.512146 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.593 local terms energy: -143.562825 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -528.601206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.310774 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -145.613 Base-Backbone interact. energy: 0.119 local terms energy: -132.953264 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -520.550344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.550344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.119861 (E_RNA) where: Base-Base interactions energy: -380.991 where: short stacking energy: -143.050 Base-Backbone interact. energy: 2.380 local terms energy: -143.509078 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -518.872728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.872728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.191005 (E_RNA) where: Base-Base interactions energy: -389.656 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.747 local terms energy: -129.447841 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -490.409129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.409129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.852108 (E_RNA) where: Base-Base interactions energy: -364.096 where: short stacking energy: -128.826 Base-Backbone interact. energy: 4.964 local terms energy: -134.719836 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -478.456004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.456004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.343789 (E_RNA) where: Base-Base interactions energy: -352.844 where: short stacking energy: -132.223 Base-Backbone interact. energy: 2.219 local terms energy: -135.718319 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 7.888 (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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -598.254929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.604161 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.198 local terms energy: -159.625024 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.522 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -594.673401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.673401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887898 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.001 local terms energy: -159.184861 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -589.689106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161630 (E_RNA) where: Base-Base interactions energy: -437.368 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.042 local terms energy: -152.901227 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -528.371344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.371344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.037319 (E_RNA) where: Base-Base interactions energy: -383.289 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.940 local terms energy: -147.615086 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -535.062601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.062601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.902437 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -144.732 Base-Backbone interact. energy: -1.050 local terms energy: -136.424956 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -37.172 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: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -529.867940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.867940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.406932 (E_RNA) where: Base-Base interactions energy: -388.053 where: short stacking energy: -142.725 Base-Backbone interact. energy: -0.380 local terms energy: -143.955435 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -522.056119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.056119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.912072 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.159 local terms energy: -142.085246 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -37.703 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -514.902314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.902314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.855787 (E_RNA) where: Base-Base interactions energy: -377.032 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.562 local terms energy: -139.261580 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 1.953 (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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -495.932777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.932777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.318655 (E_RNA) where: Base-Base interactions energy: -355.137 where: short stacking energy: -126.807 Base-Backbone interact. energy: 0.700 local terms energy: -142.881619 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -477.565915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.565915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.351805 (E_RNA) where: Base-Base interactions energy: -351.974 where: short stacking energy: -123.710 Base-Backbone interact. energy: 1.418 local terms energy: -129.795951 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -597.517390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.517390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879654 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.006 local terms energy: -161.803549 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -48.750 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: 306 Temperature: 0.950000 Total energy: -589.296761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.861245 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.576 local terms energy: -160.940198 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -549.667531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.667531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.428867 (E_RNA) where: Base-Base interactions energy: -401.149 where: short stacking energy: -151.326 Base-Backbone interact. energy: 3.250 local terms energy: -154.910144 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -584.058986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.344111 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.280 local terms energy: -150.268077 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -534.759746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.759746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.714392 (E_RNA) where: Base-Base interactions energy: -395.571 where: short stacking energy: -148.747 Base-Backbone interact. energy: 1.546 local terms energy: -141.834207 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.955 (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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -520.618754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.618754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.986673 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -147.618 Base-Backbone interact. energy: -0.457 local terms energy: -130.930892 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -498.181436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.181436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.156979 (E_RNA) where: Base-Base interactions energy: -370.772 where: short stacking energy: -135.046 Base-Backbone interact. energy: 0.208 local terms energy: -129.593437 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -506.108961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.108961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.506729 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -142.143 Base-Backbone interact. energy: 1.616 local terms energy: -131.982102 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -465.618833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.618833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.850615 (E_RNA) where: Base-Base interactions energy: -343.633 where: short stacking energy: -125.802 Base-Backbone interact. energy: -1.755 local terms energy: -126.462880 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -464.378164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.378164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.385006 (E_RNA) where: Base-Base interactions energy: -355.900 where: short stacking energy: -127.961 Base-Backbone interact. energy: 2.915 local terms energy: -112.399966 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -607.973730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.973730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.169512 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.000 local terms energy: -170.014362 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -603.042559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.300992 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.001 local terms energy: -159.352538 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -548.188694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.771198 (E_RNA) where: Base-Base interactions energy: -405.441 where: short stacking energy: -151.338 Base-Backbone interact. energy: 2.922 local terms energy: -147.388296 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -581.448575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909982 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.001 local terms energy: -160.960751 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -51.861 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: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -521.396021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.396021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.145185 (E_RNA) where: Base-Base interactions energy: -388.262 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.044 local terms energy: -135.838713 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 2.749 (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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -498.543794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.543794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.519819 (E_RNA) where: Base-Base interactions energy: -370.467 where: short stacking energy: -127.294 Base-Backbone interact. energy: 0.602 local terms energy: -130.681064 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 1.976 (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: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -509.258470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.258470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.276439 (E_RNA) where: Base-Base interactions energy: -371.024 where: short stacking energy: -136.120 Base-Backbone interact. energy: -1.974 local terms energy: -139.278651 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 3.018 (S_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: 307 Temperature: 1.250000 Total energy: -504.773803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.773803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.370677 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.202 local terms energy: -134.658044 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -479.364353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.364353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.437840 (E_RNA) where: Base-Base interactions energy: -358.781 where: short stacking energy: -129.484 Base-Backbone interact. energy: 0.940 local terms energy: -124.597278 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -34.416 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -467.287303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.287303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.921723 (E_RNA) where: Base-Base interactions energy: -355.106 where: short stacking energy: -125.586 Base-Backbone interact. energy: -0.214 local terms energy: -114.602509 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -593.944479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.489577 (E_RNA) where: Base-Base interactions energy: -430.653 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.017 local terms energy: -163.819774 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.130 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: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -591.105403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.405034 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.002 local terms energy: -157.437734 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -575.953951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.031437 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.001 local terms energy: -146.673888 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -555.379981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.379981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.633313 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -140.067 Base-Backbone interact. energy: 0.454 local terms energy: -153.851840 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -515.992819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.981577 (E_RNA) where: Base-Base interactions energy: -378.476 where: short stacking energy: -132.339 Base-Backbone interact. energy: -1.583 local terms energy: -138.922826 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 2.989 (S_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: 308 Temperature: 1.150000 Total energy: -528.982682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.001632 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -143.532 Base-Backbone interact. energy: 2.085 local terms energy: -145.263781 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -507.397798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.397798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.078767 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -135.365 Base-Backbone interact. energy: -1.198 local terms energy: -138.933442 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -508.847066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.847066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.504693 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -134.144 Base-Backbone interact. energy: -0.635 local terms energy: -137.167170 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -473.723680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.723680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.812040 (E_RNA) where: Base-Base interactions energy: -364.064 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.033 local terms energy: -110.715260 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -460.316910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.316910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.375472 (E_RNA) where: Base-Base interactions energy: -352.230 where: short stacking energy: -119.372 Base-Backbone interact. energy: -0.339 local terms energy: -108.806644 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -34.620 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -598.438448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.438448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.511528 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.616 local terms energy: -165.520586 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -583.305139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.305139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.498048 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.282 local terms energy: -158.664124 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -580.804830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981540 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.002 local terms energy: -155.662495 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -534.670009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.670009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.277218 (E_RNA) where: Base-Base interactions energy: -389.667 where: short stacking energy: -134.287 Base-Backbone interact. energy: -1.031 local terms energy: -144.579323 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -38.618 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -538.486028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.486028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.964248 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -138.196 Base-Backbone interact. energy: 4.184 local terms energy: -146.745844 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -40.065 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -525.080139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.080139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.925754 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -144.404 Base-Backbone interact. energy: 2.383 local terms energy: -140.425743 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -38.695 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: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -522.353540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.353540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.790506 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.020 local terms energy: -134.905131 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -473.925645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.925645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.027962 (E_RNA) where: Base-Base interactions energy: -350.548 where: short stacking energy: -127.321 Base-Backbone interact. energy: 0.415 local terms energy: -125.894577 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -506.682886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.682886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.594255 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -134.191 Base-Backbone interact. energy: 0.930 local terms energy: -127.225173 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -478.432614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.432614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.788265 (E_RNA) where: Base-Base interactions energy: -358.348 where: short stacking energy: -131.294 Base-Backbone interact. energy: 1.250 local terms energy: -127.690507 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -599.977454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.977454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205606 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.002 local terms energy: -164.725457 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -51.337 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -586.087325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519656 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -165.745 Base-Backbone interact. energy: 0.914 local terms energy: -158.526525 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -597.962777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.152939 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.001 local terms energy: -156.504260 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -544.874602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004741 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.966 local terms energy: -148.466763 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -40.270 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -519.305607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.305607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.990150 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.052 local terms energy: -128.731891 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -521.688281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.688281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.220333 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -133.652 Base-Backbone interact. energy: -0.546 local terms energy: -142.014603 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -516.406916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.406916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106773 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -144.659 Base-Backbone interact. energy: 1.580 local terms energy: -124.941577 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -492.563162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.563162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.882167 (E_RNA) where: Base-Base interactions energy: -363.791 where: short stacking energy: -128.436 Base-Backbone interact. energy: 0.238 local terms energy: -130.329303 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -495.573402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.783618 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.138 local terms energy: -112.804166 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -498.237799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.140537 (E_RNA) where: Base-Base interactions energy: -370.059 where: short stacking energy: -136.777 Base-Backbone interact. energy: 1.948 local terms energy: -133.029427 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -604.557920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.557920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.901090 (E_RNA) where: Base-Base interactions energy: -443.483 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.002 local terms energy: -161.416612 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -51.115 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -591.415502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463332 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.001 local terms energy: -161.122036 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.739 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: 311 Temperature: 1.000000 Total energy: -586.473842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.657470 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.003 local terms energy: -148.343830 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -543.024300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.024300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.253923 (E_RNA) where: Base-Base interactions energy: -404.682 where: short stacking energy: -146.942 Base-Backbone interact. energy: -1.385 local terms energy: -138.186831 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 1.230 (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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -518.916582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.916582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643713 (E_RNA) where: Base-Base interactions energy: -374.474 where: short stacking energy: -137.294 Base-Backbone interact. energy: 0.135 local terms energy: -145.304034 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -36.400 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -524.486778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.486778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.474549 (E_RNA) where: Base-Base interactions energy: -386.846 where: short stacking energy: -136.521 Base-Backbone interact. energy: 3.438 local terms energy: -143.065786 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -501.032560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.032560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.584327 (E_RNA) where: Base-Base interactions energy: -367.212 where: short stacking energy: -134.878 Base-Backbone interact. energy: 0.512 local terms energy: -134.884971 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -508.206122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.206122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.698661 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -135.970 Base-Backbone interact. energy: 0.482 local terms energy: -129.661167 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -474.011395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.322780 (E_RNA) where: Base-Base interactions energy: -351.024 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.050 local terms energy: -125.247844 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -454.530431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.530431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.257691 (E_RNA) where: Base-Base interactions energy: -347.870 where: short stacking energy: -122.745 Base-Backbone interact. energy: 0.619 local terms energy: -111.006416 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -606.759618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.759618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930131 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.002 local terms energy: -171.596444 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -596.860590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.860590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985396 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.001 local terms energy: -164.825914 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -580.703143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895876 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.001 local terms energy: -152.489586 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -537.971820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.971820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885953 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -139.566 Base-Backbone interact. energy: -2.982 local terms energy: -137.560228 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 2.914 (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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -522.435587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.435587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.576165 (E_RNA) where: Base-Base interactions energy: -395.263 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.210 local terms energy: -132.103252 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -512.958104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.958104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.503352 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -141.597 Base-Backbone interact. energy: 1.703 local terms energy: -133.528823 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 1.545 (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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -503.423017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.423017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.483270 (E_RNA) where: Base-Base interactions energy: -370.775 where: short stacking energy: -137.674 Base-Backbone interact. energy: -0.865 local terms energy: -133.843070 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 2.060 (S_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: 312 Temperature: 1.250000 Total energy: -512.082756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.082756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.888929 (E_RNA) where: Base-Base interactions energy: -378.221 where: short stacking energy: -128.262 Base-Backbone interact. energy: -1.685 local terms energy: -133.983056 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 1.806 (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: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -470.518623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.518623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.854343 (E_RNA) where: Base-Base interactions energy: -338.607 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.226 local terms energy: -133.021209 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -474.143942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.143942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.179245 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -128.706 Base-Backbone interact. energy: 0.017 local terms energy: -119.022957 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -601.315141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.315141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574130 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.728267 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -51.604 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: 313 Temperature: 0.950000 Total energy: -591.039284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.237005 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.003 local terms energy: -159.938437 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -571.229863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.229863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762625 (E_RNA) where: Base-Base interactions energy: -415.966 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.732 local terms energy: -155.064418 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -50.551 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -539.878801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.878801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.568101 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -147.130 Base-Backbone interact. energy: -1.158 local terms energy: -143.513384 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -520.219173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.219173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.018630 (E_RNA) where: Base-Base interactions energy: -378.924 where: short stacking energy: -138.733 Base-Backbone interact. energy: 3.581 local terms energy: -148.675383 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -484.991133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.991133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.103116 (E_RNA) where: Base-Base interactions energy: -369.623 where: short stacking energy: -138.378 Base-Backbone interact. energy: -1.044 local terms energy: -115.436100 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -511.414561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.414561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.929178 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -138.239 Base-Backbone interact. energy: -1.382 local terms energy: -134.407462 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -494.154070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.154070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.184128 (E_RNA) where: Base-Base interactions energy: -364.418 where: short stacking energy: -128.884 Base-Backbone interact. energy: -2.062 local terms energy: -130.704086 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -471.574518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.574518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.685452 (E_RNA) where: Base-Base interactions energy: -348.484 where: short stacking energy: -131.825 Base-Backbone interact. energy: 0.265 local terms energy: -125.466916 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 2.111 (S_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: 313 Temperature: 1.350000 Total energy: -471.621253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.621253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.223010 (E_RNA) where: Base-Base interactions energy: -353.384 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.118 local terms energy: -121.228189 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -603.820271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.820271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951444 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.001 local terms energy: -170.129503 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -591.893053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.893053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165930 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.003 local terms energy: -158.407117 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.631 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -568.890062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.890062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.242532 (E_RNA) where: Base-Base interactions energy: -425.167 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.197 local terms energy: -143.878968 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.254 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -541.430784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.430784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.861885 (E_RNA) where: Base-Base interactions energy: -392.400 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.570 local terms energy: -149.892264 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -532.308707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.308707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.926254 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -141.260 Base-Backbone interact. energy: 1.707 local terms energy: -141.071420 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -510.582732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.582732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.918100 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.361 local terms energy: -139.162068 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -508.729842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.729842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.718451 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.523 local terms energy: -131.130240 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 3.989 (S_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: 314 Temperature: 1.250000 Total energy: -506.724281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.724281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.159609 (E_RNA) where: Base-Base interactions energy: -375.001 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.171 local terms energy: -134.987059 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -468.293364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.293364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.143313 (E_RNA) where: Base-Base interactions energy: -335.493 where: short stacking energy: -123.499 Base-Backbone interact. energy: 1.632 local terms energy: -136.282341 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -472.340564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.340564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.332344 (E_RNA) where: Base-Base interactions energy: -345.249 where: short stacking energy: -121.246 Base-Backbone interact. energy: 0.104 local terms energy: -130.187844 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 2.992 (S_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: 315 Temperature: 0.900000 Total energy: -600.963928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.963928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095511 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.001 local terms energy: -170.624389 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -51.423 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -606.403786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.403786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509520 (E_RNA) where: Base-Base interactions energy: -443.819 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.000 local terms energy: -162.690560 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.285 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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -585.077776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.077776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322990 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.001 local terms energy: -149.493386 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -531.035821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.035821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.828767 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -144.315 Base-Backbone interact. energy: 0.285 local terms energy: -138.355963 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -532.644067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.644067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.646276 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -144.037 Base-Backbone interact. energy: 1.189 local terms energy: -139.134884 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -40.604 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: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -497.001854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.001854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.450896 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.510 local terms energy: -125.766419 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -516.844955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.844955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.479539 (E_RNA) where: Base-Base interactions energy: -380.850 where: short stacking energy: -139.049 Base-Backbone interact. energy: -1.129 local terms energy: -136.501204 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 1.635 (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: 315 Temperature: 1.250000 Total energy: -460.089806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.089806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.530154 (E_RNA) where: Base-Base interactions energy: -340.607 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.386 local terms energy: -122.536982 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -489.200190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.200190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.416444 (E_RNA) where: Base-Base interactions energy: -359.918 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.920 local terms energy: -132.578166 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -450.549931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.549931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.154643 (E_RNA) where: Base-Base interactions energy: -330.054 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.530 local terms energy: -121.570846 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 1.605 (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: 316 Temperature: 0.900000 Total energy: -599.858754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.858754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.126149 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.002 local terms energy: -165.738436 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -51.426 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -594.238219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255936 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.043 local terms energy: -159.573688 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -582.272338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.272338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108613 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.014 local terms energy: -164.409079 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -50.335 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -537.454568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.454568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482537 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -146.639 Base-Backbone interact. energy: 0.735 local terms energy: -140.518141 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -537.473528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.473528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.470703 (E_RNA) where: Base-Base interactions energy: -385.781 where: short stacking energy: -143.173 Base-Backbone interact. energy: -1.183 local terms energy: -151.505978 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -505.254796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.254796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.925142 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -136.150 Base-Backbone interact. energy: -1.254 local terms energy: -122.324260 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 1.670 (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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -517.554721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.554721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.734384 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -142.898 Base-Backbone interact. energy: 0.934 local terms energy: -144.583292 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -472.752726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.752726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.438620 (E_RNA) where: Base-Base interactions energy: -358.672 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.284 local terms energy: -118.481929 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -495.666899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.666899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.216057 (E_RNA) where: Base-Base interactions energy: -365.728 where: short stacking energy: -132.985 Base-Backbone interact. energy: -1.446 local terms energy: -132.320371 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -423.083037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.083037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.980036 (E_RNA) where: Base-Base interactions energy: -316.691 where: short stacking energy: -105.766 Base-Backbone interact. energy: 2.359 local terms energy: -113.206414 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -604.507634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.507634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.105951 (E_RNA) where: Base-Base interactions energy: -441.199 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.042 local terms energy: -164.176533 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -597.837606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.129404 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.044 local terms energy: -169.039521 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.700 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -589.365960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.604899 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.004 local terms energy: -156.871979 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.317 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -543.988300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.988300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.502291 (E_RNA) where: Base-Base interactions energy: -393.379 where: short stacking energy: -144.130 Base-Backbone interact. energy: 0.849 local terms energy: -155.435424 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -544.352032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.352032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.633146 (E_RNA) where: Base-Base interactions energy: -402.305 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.833 local terms energy: -141.495005 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -39.820 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: 317 Temperature: 1.150000 Total energy: -502.437808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.437808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.720243 (E_RNA) where: Base-Base interactions energy: -371.526 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.037 local terms energy: -134.157009 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 3.282 (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: 317 Temperature: 1.200000 Total energy: -506.258099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.258099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.116029 (E_RNA) where: Base-Base interactions energy: -373.005 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.142 local terms energy: -134.969526 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.858 (S_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: 317 Temperature: 1.250000 Total energy: -501.834236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.834236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.859833 (E_RNA) where: Base-Base interactions energy: -370.241 where: short stacking energy: -133.383 Base-Backbone interact. energy: 0.343 local terms energy: -133.783278 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -471.518069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.518069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.060672 (E_RNA) where: Base-Base interactions energy: -354.841 where: short stacking energy: -129.453 Base-Backbone interact. energy: 0.246 local terms energy: -120.465522 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -440.956825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.956825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.730408 (E_RNA) where: Base-Base interactions energy: -335.546 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.134 local terms energy: -112.409020 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -606.758254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.758254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094216 (E_RNA) where: Base-Base interactions energy: -448.303 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.002 local terms energy: -158.789617 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -599.370515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.370515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.520508 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.000 local terms energy: -168.165789 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -595.855436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.855436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.688651 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.001 local terms energy: -162.844917 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -51.413 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -544.811436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115994 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -146.364 Base-Backbone interact. energy: 0.047 local terms energy: -151.424368 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -526.046266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.046266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233275 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.417 local terms energy: -136.904134 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -505.541435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.379094 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -133.393 Base-Backbone interact. energy: -0.680 local terms energy: -129.189260 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -35.330 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -518.819587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.819587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.666203 (E_RNA) where: Base-Base interactions energy: -375.855 where: short stacking energy: -131.948 Base-Backbone interact. energy: 0.400 local terms energy: -144.210311 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -501.144783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.144783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.440192 (E_RNA) where: Base-Base interactions energy: -363.277 where: short stacking energy: -140.358 Base-Backbone interact. energy: 0.021 local terms energy: -142.214413 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -490.599992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.599992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.163571 (E_RNA) where: Base-Base interactions energy: -366.575 where: short stacking energy: -131.381 Base-Backbone interact. energy: -0.103 local terms energy: -125.484837 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -452.170222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.170222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.164886 (E_RNA) where: Base-Base interactions energy: -330.703 where: short stacking energy: -114.358 Base-Backbone interact. energy: -0.324 local terms energy: -127.137968 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 5.995 (S_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: 319 Temperature: 0.900000 Total energy: -596.333820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.333820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808073 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.213 local terms energy: -163.904511 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.246 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: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -604.666768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.924281 (E_RNA) where: Base-Base interactions energy: -441.658 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.001 local terms energy: -163.264741 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.055 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -592.869464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.072811 (E_RNA) where: Base-Base interactions energy: -441.938 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.042 local terms energy: -151.093236 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -542.762458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.762458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.513438 (E_RNA) where: Base-Base interactions energy: -397.942 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.011 local terms energy: -145.560774 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -533.284805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.284805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.345040 (E_RNA) where: Base-Base interactions energy: -381.295 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.098 local terms energy: -155.952404 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 4.060 (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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -522.922290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.922290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.725397 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.640 local terms energy: -140.107517 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -512.282685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.282685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.221269 (E_RNA) where: Base-Base interactions energy: -384.197 where: short stacking energy: -142.057 Base-Backbone interact. energy: 1.890 local terms energy: -130.913893 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -504.783304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.783304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.288389 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -142.148 Base-Backbone interact. energy: -1.164 local terms energy: -135.059710 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -489.157419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.157419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.138255 (E_RNA) where: Base-Base interactions energy: -359.819 where: short stacking energy: -121.795 Base-Backbone interact. energy: -0.326 local terms energy: -130.993530 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -484.786316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.786316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.200317 (E_RNA) where: Base-Base interactions energy: -363.255 where: short stacking energy: -124.135 Base-Backbone interact. energy: 0.627 local terms energy: -122.571806 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -35.594 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: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -604.597037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845672 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.002 local terms energy: -163.417646 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -50.428 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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -590.183229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392609 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.002 local terms energy: -155.691552 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.728 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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -597.425605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.425605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.560766 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.238 local terms energy: -160.270840 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -48.155 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -544.673400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215130 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -147.095 Base-Backbone interact. energy: 1.079 local terms energy: -150.667222 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -540.271942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.271942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.186919 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -153.210 Base-Backbone interact. energy: 0.985 local terms energy: -128.370493 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -519.752568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.752568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.076455 (E_RNA) where: Base-Base interactions energy: -383.348 where: short stacking energy: -141.426 Base-Backbone interact. energy: 1.049 local terms energy: -139.778289 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 2.324 (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: 320 Temperature: 1.200000 Total energy: -513.471067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.471067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.229116 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -146.266 Base-Backbone interact. energy: -1.049 local terms energy: -129.202047 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 5.758 (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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -508.710053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.710053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.243614 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.176 local terms energy: -132.558792 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -488.413684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.413684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.924407 (E_RNA) where: Base-Base interactions energy: -370.202 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.063 local terms energy: -122.659697 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -471.284818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.284818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.302949 (E_RNA) where: Base-Base interactions energy: -356.328 where: short stacking energy: -125.714 Base-Backbone interact. energy: 0.169 local terms energy: -116.143885 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -602.480605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.480605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.026689 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.000 local terms energy: -158.996963 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -49.664 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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -589.806996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.806996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073046 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.003 local terms energy: -155.394403 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -589.263310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.263310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.413580 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.003 local terms energy: -155.715859 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -540.781198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.781198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.460339 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -141.293 Base-Backbone interact. energy: 0.180 local terms energy: -145.971155 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -538.252586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.252586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.663724 (E_RNA) where: Base-Base interactions energy: -396.644 where: short stacking energy: -146.019 Base-Backbone interact. energy: 1.607 local terms energy: -143.627297 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -532.228489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.228489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.178734 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.409 local terms energy: -151.478548 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -529.758056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.758056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.364919 (E_RNA) where: Base-Base interactions energy: -389.035 where: short stacking energy: -140.635 Base-Backbone interact. energy: -0.984 local terms energy: -140.346759 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -40.250 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: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -486.359222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.359222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.543099 (E_RNA) where: Base-Base interactions energy: -365.562 where: short stacking energy: -131.367 Base-Backbone interact. energy: 3.476 local terms energy: -125.456341 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -37.744 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -471.760743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.760743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.746136 (E_RNA) where: Base-Base interactions energy: -354.240 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.262 local terms energy: -120.244325 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -471.815425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.815425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.647677 (E_RNA) where: Base-Base interactions energy: -348.398 where: short stacking energy: -123.096 Base-Backbone interact. energy: 0.010 local terms energy: -127.259988 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -599.982551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.058104 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.043 local terms energy: -163.668534 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -603.262743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.262743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.760641 (E_RNA) where: Base-Base interactions energy: -439.447 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.007 local terms energy: -164.306782 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.007 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -587.435901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.435901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069327 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.001 local terms energy: -159.459492 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.467 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -547.415057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.415057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.262470 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -147.876 Base-Backbone interact. energy: 0.473 local terms energy: -158.416264 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -520.712873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.712873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.261428 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -142.926 Base-Backbone interact. energy: 0.077 local terms energy: -127.902687 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -528.704071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.704071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937539 (E_RNA) where: Base-Base interactions energy: -395.003 where: short stacking energy: -145.437 Base-Backbone interact. energy: 0.381 local terms energy: -136.315461 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -504.880258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.880258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.920949 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -140.779 Base-Backbone interact. energy: 2.408 local terms energy: -138.232970 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -495.394629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.394629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.912520 (E_RNA) where: Base-Base interactions energy: -363.894 where: short stacking energy: -135.054 Base-Backbone interact. energy: 3.415 local terms energy: -138.433598 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -481.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.854305 (E_RNA) where: Base-Base interactions energy: -360.845 where: short stacking energy: -129.040 Base-Backbone interact. energy: -0.136 local terms energy: -122.873365 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 2.129 (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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -457.114351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.114351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.360846 (E_RNA) where: Base-Base interactions energy: -337.937 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.742 local terms energy: -121.682327 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -597.733094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.733094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006440 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.006 local terms energy: -165.764230 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -602.533269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.734175 (E_RNA) where: Base-Base interactions energy: -442.489 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.575 local terms energy: -159.670098 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -578.535258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.993427 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.001 local terms energy: -151.589618 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -48.281 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -542.825920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.825920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.392018 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -142.320 Base-Backbone interact. energy: 0.282 local terms energy: -153.828922 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -42.577 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -516.788903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.788903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.256560 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -140.068 Base-Backbone interact. energy: 1.027 local terms energy: -140.117509 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -529.596235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.596235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.052748 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -135.693 Base-Backbone interact. energy: -0.736 local terms energy: -141.328065 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -39.451 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: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -500.347990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.347990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.203760 (E_RNA) where: Base-Base interactions energy: -378.628 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.524 local terms energy: -122.052223 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -36.816 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -490.400451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.024495 (E_RNA) where: Base-Base interactions energy: -352.886 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.317 local terms energy: -139.946530 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -480.498493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.498493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.555377 (E_RNA) where: Base-Base interactions energy: -354.604 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.932 local terms energy: -128.019734 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 3.057 (S_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: 323 Temperature: 1.350000 Total energy: -433.675459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.675459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.834573 (E_RNA) where: Base-Base interactions energy: -328.518 where: short stacking energy: -121.490 Base-Backbone interact. energy: -0.030 local terms energy: -110.286997 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 5.159 (S_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: 324 Temperature: 0.900000 Total energy: -602.525780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.525780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617031 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.000 local terms energy: -165.536977 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -594.464015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670750 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.156 local terms energy: -166.385923 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -572.654618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.654618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.213356 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.029 local terms energy: -142.585551 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -48.978 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -550.350924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.350924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324614 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -140.407 Base-Backbone interact. energy: -2.542 local terms energy: -145.083195 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -528.292953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.292953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.902687 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -146.844 Base-Backbone interact. energy: 4.069 local terms energy: -137.377131 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -39.630 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: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -535.395472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.395472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995291 (E_RNA) where: Base-Base interactions energy: -388.410 where: short stacking energy: -138.713 Base-Backbone interact. energy: -1.301 local terms energy: -148.184101 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -503.998696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.998696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.188641 (E_RNA) where: Base-Base interactions energy: -367.969 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.854 local terms energy: -138.364753 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 3.190 (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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -478.187675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.187675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152835 (E_RNA) where: Base-Base interactions energy: -345.803 where: short stacking energy: -122.917 Base-Backbone interact. energy: 0.619 local terms energy: -133.968586 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -36.358 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: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -485.416744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.416744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.125206 (E_RNA) where: Base-Base interactions energy: -357.511 where: short stacking energy: -119.982 Base-Backbone interact. energy: 0.268 local terms energy: -128.882622 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -437.645681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.645681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.291808 (E_RNA) where: Base-Base interactions energy: -341.778 where: short stacking energy: -126.710 Base-Backbone interact. energy: 2.108 local terms energy: -112.669195 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 14.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -604.805784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.805784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244802 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.124 local terms energy: -168.298775 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -49.725 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -585.665554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903757 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.238 local terms energy: -153.253060 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -584.077620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629472 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.002 local terms energy: -161.699114 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.314 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -544.014573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.014573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.849871 (E_RNA) where: Base-Base interactions energy: -390.680 where: short stacking energy: -138.155 Base-Backbone interact. energy: 0.197 local terms energy: -155.367216 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -539.155556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.155556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.218396 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.602 local terms energy: -134.922151 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -37.390 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -522.477029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.477029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.206041 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -144.247 Base-Backbone interact. energy: 1.882 local terms energy: -130.679361 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -511.424437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.424437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055866 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -147.641 Base-Backbone interact. energy: 1.723 local terms energy: -135.256812 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -499.828453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.828453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.095999 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -136.198 Base-Backbone interact. energy: 0.720 local terms energy: -129.775338 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -472.566320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.566320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.777134 (E_RNA) where: Base-Base interactions energy: -344.762 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.510 local terms energy: -131.504989 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 4.211 (S_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: 325 Temperature: 1.350000 Total energy: -414.075042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.075042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.223341 (E_RNA) where: Base-Base interactions energy: -309.835 where: short stacking energy: -111.142 Base-Backbone interact. energy: 1.079 local terms energy: -113.466890 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -610.673954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.673954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880235 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.618 local terms energy: -168.726011 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.643 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -586.709812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833497 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.038 local terms energy: -157.833898 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -585.130491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800896 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.001 local terms energy: -154.389898 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -50.928 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -549.653032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.653032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.810176 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.576 local terms energy: -137.400331 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -541.326065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.326065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737671 (E_RNA) where: Base-Base interactions energy: -397.326 where: short stacking energy: -145.300 Base-Backbone interact. energy: 1.067 local terms energy: -145.478532 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -524.618297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.618297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.689390 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -148.359 Base-Backbone interact. energy: 1.370 local terms energy: -127.858936 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -498.203246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.203246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.252474 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.521 local terms energy: -128.526725 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -499.602262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.602262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.368498 (E_RNA) where: Base-Base interactions energy: -377.563 where: short stacking energy: -136.979 Base-Backbone interact. energy: -1.412 local terms energy: -123.393392 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. 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: -475.100561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.100561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.482345 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -118.538 Base-Backbone interact. energy: 0.126 local terms energy: -128.599210 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -429.573700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.573700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.969102 (E_RNA) where: Base-Base interactions energy: -319.298 where: short stacking energy: -110.257 Base-Backbone interact. energy: 0.566 local terms energy: -114.237101 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -28.000 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -600.314922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490450 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.006 local terms energy: -170.956360 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -588.624330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.624330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655082 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.003 local terms energy: -159.665449 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -591.042085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459830 (E_RNA) where: Base-Base interactions energy: -422.827 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.157 local terms energy: -168.476295 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -50.324 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: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -538.098882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.351092 (E_RNA) where: Base-Base interactions energy: -400.775 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.184 local terms energy: -137.393025 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -41.215 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -535.530761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.530761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.744211 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.482 local terms energy: -142.282508 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -496.065731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.065731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.721923 (E_RNA) where: Base-Base interactions energy: -370.047 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.580 local terms energy: -132.094829 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 6.656 (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: 327 Temperature: 1.200000 Total energy: -516.909625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.909625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.745663 (E_RNA) where: Base-Base interactions energy: -388.082 where: short stacking energy: -141.422 Base-Backbone interact. energy: 0.919 local terms energy: -132.582198 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -496.389336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.389336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.202990 (E_RNA) where: Base-Base interactions energy: -370.545 where: short stacking energy: -137.033 Base-Backbone interact. energy: 2.862 local terms energy: -130.630350 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -472.026172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.026172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.417012 (E_RNA) where: Base-Base interactions energy: -353.577 where: short stacking energy: -131.294 Base-Backbone interact. energy: 2.935 local terms energy: -125.774981 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -435.351960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.351960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.863070 (E_RNA) where: Base-Base interactions energy: -319.012 where: short stacking energy: -122.359 Base-Backbone interact. energy: 0.961 local terms energy: -122.812671 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 5.511 (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: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -595.146133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.146133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490668 (E_RNA) where: Base-Base interactions energy: -437.804 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.368 local terms energy: -157.473151 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -595.876833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.876833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109400 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.005 local terms energy: -171.125301 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -586.354494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.354494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719763 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.000 local terms energy: -165.924116 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -567.379046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200444 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -152.643 Base-Backbone interact. energy: 0.483 local terms energy: -154.167043 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -40.309 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -551.015263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.015263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.464196 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.900 local terms energy: -146.432997 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -41.069 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -499.174016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.174016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.764774 (E_RNA) where: Base-Base interactions energy: -367.621 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.514 local terms energy: -132.629678 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -510.336095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.336095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.245060 (E_RNA) where: Base-Base interactions energy: -370.916 where: short stacking energy: -132.049 Base-Backbone interact. energy: -1.128 local terms energy: -140.201236 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -500.527637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.527637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.943066 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -137.967 Base-Backbone interact. energy: 2.859 local terms energy: -128.009833 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 3.415 (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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -468.530691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.530691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.416826 (E_RNA) where: Base-Base interactions energy: -346.683 where: short stacking energy: -118.135 Base-Backbone interact. energy: 0.449 local terms energy: -124.183467 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 1.886 (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: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -436.842125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.842125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.080252 (E_RNA) where: Base-Base interactions energy: -319.280 where: short stacking energy: -105.166 Base-Backbone interact. energy: -0.567 local terms energy: -122.232661 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 5.238 (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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -593.278448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815526 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.295 local terms energy: -165.004769 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -591.823746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.823746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.310720 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.043 local terms energy: -161.688612 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -50.492 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -585.038562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322251 (E_RNA) where: Base-Base interactions energy: -420.919 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.316 local terms energy: -164.859474 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -543.091369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.091369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.218393 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -144.645 Base-Backbone interact. energy: 1.618 local terms energy: -146.430620 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -538.127814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.127814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.112441 (E_RNA) where: Base-Base interactions energy: -396.090 where: short stacking energy: -139.267 Base-Backbone interact. energy: 1.501 local terms energy: -144.522976 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -519.052593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.052593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.981787 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -133.022 Base-Backbone interact. energy: 0.517 local terms energy: -148.741744 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 3.929 (S_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: 329 Temperature: 1.200000 Total energy: -495.849620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.849620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.713291 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -136.653 Base-Backbone interact. energy: 0.036 local terms energy: -133.187869 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -506.063877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.063877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.128272 (E_RNA) where: Base-Base interactions energy: -381.109 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.415 local terms energy: -125.603956 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -477.466709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.466709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.345110 (E_RNA) where: Base-Base interactions energy: -354.654 where: short stacking energy: -129.871 Base-Backbone interact. energy: 0.795 local terms energy: -128.486406 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 4.878 (S_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: 329 Temperature: 1.350000 Total energy: -433.975733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.975733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.558243 (E_RNA) where: Base-Base interactions energy: -316.327 where: short stacking energy: -113.465 Base-Backbone interact. energy: 3.350 local terms energy: -126.625253 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.138621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.138621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289100 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.130 local terms energy: -171.004262 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -589.803305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.803305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.936925 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.036 local terms energy: -160.581935 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -49.667 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -591.288046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.288046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581041 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.002 local terms energy: -163.650584 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -546.019285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.188094 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -139.657 Base-Backbone interact. energy: 0.436 local terms energy: -145.578992 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -530.421484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.421484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.270535 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -140.516 Base-Backbone interact. energy: 0.662 local terms energy: -142.452281 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -517.419187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.419187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.981176 (E_RNA) where: Base-Base interactions energy: -382.444 where: short stacking energy: -134.955 Base-Backbone interact. energy: 1.082 local terms energy: -137.618813 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -39.591 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: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -504.940599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.940599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.602906 (E_RNA) where: Base-Base interactions energy: -381.167 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.472 local terms energy: -123.964497 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -483.404726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.404726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.027705 (E_RNA) where: Base-Base interactions energy: -362.574 where: short stacking energy: -130.742 Base-Backbone interact. energy: 4.124 local terms energy: -126.577494 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 1.623 (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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -492.758552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.758552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.751101 (E_RNA) where: Base-Base interactions energy: -363.287 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.472 local terms energy: -130.992120 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -414.677692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.677692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.765066 (E_RNA) where: Base-Base interactions energy: -308.254 where: short stacking energy: -109.531 Base-Backbone interact. energy: -0.103 local terms energy: -110.408115 where: bonds (distance) C4'-P energy: -8.606 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -600.566270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.566270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.037524 (E_RNA) where: Base-Base interactions energy: -432.794 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.000 local terms energy: -168.242941 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -603.222277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.222277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.282216 (E_RNA) where: Base-Base interactions energy: -434.091 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -169.191041 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -587.875195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.376612 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.691 local terms energy: -159.503427 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.428 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: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -538.500747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.500747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507625 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.683 local terms energy: -138.859905 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -39.757 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: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -556.159561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.159561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.343249 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -143.826 Base-Backbone interact. energy: 0.236 local terms energy: -148.469423 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -44.713 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -511.897387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.897387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.912586 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -142.287 Base-Backbone interact. energy: 0.667 local terms energy: -134.562468 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -527.567361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.567361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.881494 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -144.979 Base-Backbone interact. energy: -0.552 local terms energy: -139.913372 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -483.346126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.346126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.455534 (E_RNA) where: Base-Base interactions energy: -359.074 where: short stacking energy: -128.960 Base-Backbone interact. energy: 0.397 local terms energy: -126.778264 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 2.109 (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: 331 Temperature: 1.300000 Total energy: -477.456154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.456154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.794329 (E_RNA) where: Base-Base interactions energy: -354.268 where: short stacking energy: -129.016 Base-Backbone interact. energy: -0.258 local terms energy: -126.268648 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 3.338 (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: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -409.173967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.173967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.754451 (E_RNA) where: Base-Base interactions energy: -309.464 where: short stacking energy: -107.257 Base-Backbone interact. energy: -1.068 local terms energy: -104.878435 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -600.116448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.116448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232893 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.156 local terms energy: -167.049112 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -606.017511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.017511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295085 (E_RNA) where: Base-Base interactions energy: -444.122 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.000 local terms energy: -162.172367 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -52.459 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -580.104676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.104676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496672 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.023 local terms energy: -159.144873 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -534.680371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.680371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.021054 (E_RNA) where: Base-Base interactions energy: -393.363 where: short stacking energy: -141.029 Base-Backbone interact. energy: 0.281 local terms energy: -143.939335 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 2.341 (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: 332 Temperature: 1.100000 Total energy: -533.330961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.330961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.642897 (E_RNA) where: Base-Base interactions energy: -392.308 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.098 local terms energy: -142.237292 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -38.160 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -516.086346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.086346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.180531 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.907 local terms energy: -131.001131 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -495.727346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.727346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.855617 (E_RNA) where: Base-Base interactions energy: -364.216 where: short stacking energy: -127.247 Base-Backbone interact. energy: -0.854 local terms energy: -132.784867 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -501.431542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.431542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.175359 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -139.036 Base-Backbone interact. energy: 1.037 local terms energy: -120.999113 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 4.744 (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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -478.794243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.794243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.130269 (E_RNA) where: Base-Base interactions energy: -363.704 where: short stacking energy: -129.123 Base-Backbone interact. energy: 0.059 local terms energy: -116.485584 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -413.722790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.722790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.029521 (E_RNA) where: Base-Base interactions energy: -316.440 where: short stacking energy: -115.658 Base-Backbone interact. energy: 3.808 local terms energy: -106.397007 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.706463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.706463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.993218 (E_RNA) where: Base-Base interactions energy: -440.445 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.001 local terms energy: -167.548012 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -585.601619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.601619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916085 (E_RNA) where: Base-Base interactions energy: -429.947 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.161 local terms energy: -155.808039 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -49.796 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: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -590.696247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.429250 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.005 local terms energy: -158.389323 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -546.050982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.050982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.746095 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -149.501 Base-Backbone interact. energy: 0.758 local terms energy: -143.120944 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -40.686 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -530.639916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.639916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.029937 (E_RNA) where: Base-Base interactions energy: -395.142 where: short stacking energy: -140.090 Base-Backbone interact. energy: -1.567 local terms energy: -136.320768 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 2.390 (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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -524.550453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.550453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.420784 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -147.723 Base-Backbone interact. energy: -1.112 local terms energy: -130.736867 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -38.302 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -505.766530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.766530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.495095 (E_RNA) where: Base-Base interactions energy: -375.488 where: short stacking energy: -132.146 Base-Backbone interact. energy: -0.371 local terms energy: -132.635837 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -472.433844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.433844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608472 (E_RNA) where: Base-Base interactions energy: -352.261 where: short stacking energy: -133.006 Base-Backbone interact. energy: 0.229 local terms energy: -126.577385 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 6.175 (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: 333 Temperature: 1.300000 Total energy: -479.102414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.102414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.606757 (E_RNA) where: Base-Base interactions energy: -359.946 where: short stacking energy: -138.904 Base-Backbone interact. energy: -0.552 local terms energy: -122.108367 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -394.348666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.348666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.168521 (E_RNA) where: Base-Base interactions energy: -280.231 where: short stacking energy: -100.718 Base-Backbone interact. energy: 0.123 local terms energy: -120.060515 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -602.042167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.042167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251837 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.289 local terms energy: -169.823293 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -596.721480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.065844 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.007 local terms energy: -166.473389 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -47.815 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -583.809282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.809282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.099662 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.001 local terms energy: -159.166066 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -536.534735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.534735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.089584 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.879 local terms energy: -147.038881 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -536.493316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.493316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.416049 (E_RNA) where: Base-Base interactions energy: -398.259 where: short stacking energy: -139.562 Base-Backbone interact. energy: 3.993 local terms energy: -144.150569 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 1.923 (S_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: 334 Temperature: 1.150000 Total energy: -518.836894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.836894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.602079 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.832 local terms energy: -140.883372 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -37.772 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: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -502.315207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.315207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.803062 (E_RNA) where: Base-Base interactions energy: -362.917 where: short stacking energy: -135.491 Base-Backbone interact. energy: 1.971 local terms energy: -142.856745 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -491.755215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.755215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.103460 (E_RNA) where: Base-Base interactions energy: -380.566 where: short stacking energy: -138.304 Base-Backbone interact. energy: -0.692 local terms energy: -110.846342 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -494.956584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.956584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.744785 (E_RNA) where: Base-Base interactions energy: -363.806 where: short stacking energy: -134.654 Base-Backbone interact. energy: 3.500 local terms energy: -136.439503 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -406.687782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.687782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.375351 (E_RNA) where: Base-Base interactions energy: -293.243 where: short stacking energy: -101.404 Base-Backbone interact. energy: -0.805 local terms energy: -123.328190 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 10.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -602.273863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.273863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429426 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.000 local terms energy: -164.053854 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -589.719576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071934 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.008 local terms energy: -164.486933 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -586.478716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.478716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849449 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -161.197 Base-Backbone interact. energy: 0.169 local terms energy: -153.215866 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -547.688787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.520072 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -141.001 Base-Backbone interact. energy: -1.454 local terms energy: -143.714939 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -39.349 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -535.464526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.464526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.791639 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.325 local terms energy: -138.721825 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 3.327 (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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -519.540044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.540044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.695772 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -145.776 Base-Backbone interact. energy: -1.856 local terms energy: -132.799113 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -35.340 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: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -492.967775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.967775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587827 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.177 local terms energy: -129.354990 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -489.828314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.828314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.398294 (E_RNA) where: Base-Base interactions energy: -367.182 where: short stacking energy: -133.373 Base-Backbone interact. energy: 0.297 local terms energy: -123.513413 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -497.364835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.364835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.088679 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -136.638 Base-Backbone interact. energy: 2.712 local terms energy: -122.629485 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -407.864308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.864308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.075911 (E_RNA) where: Base-Base interactions energy: -308.038 where: short stacking energy: -110.932 Base-Backbone interact. energy: 3.874 local terms energy: -112.911190 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -600.731747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.731747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802988 (E_RNA) where: Base-Base interactions energy: -440.012 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.001 local terms energy: -160.790725 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -595.247763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.247763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535845 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.001 local terms energy: -162.602489 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -544.892874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.892874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.377541 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -140.046 Base-Backbone interact. energy: 0.340 local terms energy: -145.204257 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -40.491 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: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -580.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.067915 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.001 local terms energy: -158.338529 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -538.557434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.046274 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.846 local terms energy: -136.101278 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -37.820 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -532.908507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.908507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122545 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.423 local terms energy: -147.371341 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -510.655423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.655423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.657822 (E_RNA) where: Base-Base interactions energy: -373.324 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.079 local terms energy: -138.254619 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -39.076 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -479.401831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.401831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.056024 (E_RNA) where: Base-Base interactions energy: -354.391 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.127 local terms energy: -128.537801 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 3.654 (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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -490.576687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.576687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.910962 (E_RNA) where: Base-Base interactions energy: -365.510 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.913 local terms energy: -126.488153 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -400.735604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.735604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.440491 (E_RNA) where: Base-Base interactions energy: -303.349 where: short stacking energy: -108.600 Base-Backbone interact. energy: 0.257 local terms energy: -105.348239 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -597.254425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590900 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.127 local terms energy: -155.020446 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -601.954063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.954063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.257199 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.122 local terms energy: -166.508915 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -540.717921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.717921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.343435 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.806 local terms energy: -139.400002 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -38.220 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: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -578.712369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.712369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294294 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.013 local terms energy: -153.078682 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -534.216750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.216750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.789607 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -144.196 Base-Backbone interact. energy: -1.154 local terms energy: -134.537921 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -38.153 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: 337 Temperature: 1.150000 Total energy: -526.620918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.620918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.275731 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -139.818 Base-Backbone interact. energy: 0.747 local terms energy: -144.678775 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 3.655 (S_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: 337 Temperature: 1.200000 Total energy: -493.677945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.677945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.236035 (E_RNA) where: Base-Base interactions energy: -358.298 where: short stacking energy: -126.433 Base-Backbone interact. energy: -0.304 local terms energy: -136.634189 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -496.784442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.784442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.464388 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -134.341 Base-Backbone interact. energy: -0.797 local terms energy: -119.041921 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -33.518 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -473.997671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.997671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.140334 (E_RNA) where: Base-Base interactions energy: -346.564 where: short stacking energy: -128.244 Base-Backbone interact. energy: 2.796 local terms energy: -133.666667 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -420.788029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.788029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.569488 (E_RNA) where: Base-Base interactions energy: -311.110 where: short stacking energy: -103.632 Base-Backbone interact. energy: 2.655 local terms energy: -118.115160 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -602.279885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.279885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.612077 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.002 local terms energy: -162.889844 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -592.087117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.087117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233535 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.004 local terms energy: -166.993672 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -580.962480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.962480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.494939 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.046 local terms energy: -156.956425 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -544.874548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400821 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -151.758 Base-Backbone interact. energy: 2.328 local terms energy: -155.610652 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 1.526 (S_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: -530.794937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.794937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.914044 (E_RNA) where: Base-Base interactions energy: -394.126 where: short stacking energy: -142.870 Base-Backbone interact. energy: 0.164 local terms energy: -137.952035 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -38.272 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: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -519.902766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.902766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.355428 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.659 local terms energy: -140.416610 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -38.203 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: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -509.851190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.851190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.657343 (E_RNA) where: Base-Base interactions energy: -370.093 where: short stacking energy: -131.053 Base-Backbone interact. energy: 0.644 local terms energy: -142.208101 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -478.561405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.561405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.584569 (E_RNA) where: Base-Base interactions energy: -359.279 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.514 local terms energy: -123.791703 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -494.846638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.846638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.063767 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -131.796 Base-Backbone interact. energy: 3.877 local terms energy: -137.065946 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -38.989 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -417.235201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.235201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.730937 (E_RNA) where: Base-Base interactions energy: -308.032 where: short stacking energy: -109.593 Base-Backbone interact. energy: -0.569 local terms energy: -117.129926 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -600.622139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.622139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732922 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.002 local terms energy: -167.591560 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -597.696873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.696873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.196798 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.001 local terms energy: -161.181880 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.069 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -590.176286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681347 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.240 local terms energy: -165.918305 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -551.224283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.207319 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.333 local terms energy: -147.346272 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -42.664 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -532.483778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.483778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.183297 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -143.615 Base-Backbone interact. energy: -1.049 local terms energy: -138.955697 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -39.853 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -527.624705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.624705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146298 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.847 local terms energy: -135.042843 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -512.741666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.741666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.618125 (E_RNA) where: Base-Base interactions energy: -378.595 where: short stacking energy: -133.074 Base-Backbone interact. energy: 0.309 local terms energy: -136.332393 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 1.876 (S_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: 339 Temperature: 1.250000 Total energy: -496.657481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.657481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.976535 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -134.632 Base-Backbone interact. energy: -0.009 local terms energy: -118.744472 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -498.532046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.532046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.192924 (E_RNA) where: Base-Base interactions energy: -365.568 where: short stacking energy: -127.736 Base-Backbone interact. energy: 1.766 local terms energy: -135.390750 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -397.779957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.779957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.512870 (E_RNA) where: Base-Base interactions energy: -302.210 where: short stacking energy: -107.538 Base-Backbone interact. energy: 2.015 local terms energy: -103.317186 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -599.111239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630429 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.165 local terms energy: -163.198039 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -599.686867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.686867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803147 (E_RNA) where: Base-Base interactions energy: -430.967 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.001 local terms energy: -168.835025 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.516 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -591.863180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.863180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977008 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.211 local terms energy: -167.763730 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -554.611123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.611123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.851786 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.513 local terms energy: -148.701231 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -537.065495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.065495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.690644 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -146.509 Base-Backbone interact. energy: -2.338 local terms energy: -141.788078 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -506.338176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.338176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.955699 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.241 local terms energy: -139.520917 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -502.340649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.340649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.722906 (E_RNA) where: Base-Base interactions energy: -368.991 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.224 local terms energy: -138.508717 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -511.412096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.412096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.520941 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -141.466 Base-Backbone interact. energy: 6.663 local terms energy: -141.973482 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -38.479 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: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -406.169016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.169016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.084909 (E_RNA) where: Base-Base interactions energy: -291.359 where: short stacking energy: -112.899 Base-Backbone interact. energy: 2.735 local terms energy: -123.460398 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -482.981184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.981184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.093996 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -124.439 Base-Backbone interact. energy: -0.784 local terms energy: -131.902523 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -604.251718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.251718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496531 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.003 local terms energy: -174.014627 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -597.567799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.567799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265380 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.003 local terms energy: -171.595092 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -593.910922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.195152 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.001 local terms energy: -161.601994 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -50.565 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -543.469296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.993708 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -149.489 Base-Backbone interact. energy: 5.830 local terms energy: -145.232430 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -526.265347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.265347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.100264 (E_RNA) where: Base-Base interactions energy: -391.137 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.325 local terms energy: -135.638177 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -505.119417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.119417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.567341 (E_RNA) where: Base-Base interactions energy: -372.761 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.275 local terms energy: -132.531466 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -496.682924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.800758 (E_RNA) where: Base-Base interactions energy: -362.091 where: short stacking energy: -138.303 Base-Backbone interact. energy: -0.152 local terms energy: -139.557940 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -509.108749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.108749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.275699 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -139.960 Base-Backbone interact. energy: 7.112 local terms energy: -131.555470 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -409.892908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.892908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.408759 (E_RNA) where: Base-Base interactions energy: -304.753 where: short stacking energy: -108.948 Base-Backbone interact. energy: 2.624 local terms energy: -112.279977 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -462.617198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.617198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.978448 (E_RNA) where: Base-Base interactions energy: -355.973 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.595 local terms energy: -108.410560 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -603.455312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.455312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.667473 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.000 local terms energy: -166.072808 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.673 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: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -596.260283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.260283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.487669 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -156.213619 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.227 (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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -586.793283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829961 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.056 local terms energy: -150.649013 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -542.788196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.788196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.687666 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -142.124 Base-Backbone interact. energy: -1.108 local terms energy: -136.166238 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -524.606814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.606814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.014475 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -134.576 Base-Backbone interact. energy: 0.378 local terms energy: -142.727794 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -513.328562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.328562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.749190 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.238 local terms energy: -138.328586 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 1.421 (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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -526.001255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.001255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.001290 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -137.752 Base-Backbone interact. energy: 0.063 local terms energy: -135.596516 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -504.290975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.290975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.272961 (E_RNA) where: Base-Base interactions energy: -371.918 where: short stacking energy: -132.415 Base-Backbone interact. energy: 1.347 local terms energy: -135.701660 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -38.567 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -475.433605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.433605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.951036 (E_RNA) where: Base-Base interactions energy: -352.075 where: short stacking energy: -122.253 Base-Backbone interact. energy: -1.574 local terms energy: -126.301723 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -407.857303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.857303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.933958 (E_RNA) where: Base-Base interactions energy: -309.270 where: short stacking energy: -108.736 Base-Backbone interact. energy: 5.838 local terms energy: -108.502270 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 4.077 (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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -597.284994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.284994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.585098 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.412 local terms energy: -158.804390 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -609.809824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.809824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.972996 (E_RNA) where: Base-Base interactions energy: -446.219 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.000 local terms energy: -163.753160 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.452 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: 343 Temperature: 1.000000 Total energy: -592.039804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.039804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316747 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.013 local terms energy: -157.629254 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.545 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -536.635293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.635293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.258056 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -145.197 Base-Backbone interact. energy: 0.392 local terms energy: -153.280708 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -43.532 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -535.314718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.314718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.288736 (E_RNA) where: Base-Base interactions energy: -386.941 where: short stacking energy: -148.327 Base-Backbone interact. energy: 0.916 local terms energy: -150.263840 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -502.733112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.733112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.025426 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -138.607 Base-Backbone interact. energy: 1.649 local terms energy: -132.539351 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -515.950187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.950187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.846738 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -141.348 Base-Backbone interact. energy: 3.088 local terms energy: -143.167001 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -500.705081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.705081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.265035 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -137.238 Base-Backbone interact. energy: 0.594 local terms energy: -119.860958 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -483.916855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.916855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.380741 (E_RNA) where: Base-Base interactions energy: -360.590 where: short stacking energy: -125.964 Base-Backbone interact. energy: 0.410 local terms energy: -130.200875 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -400.460882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.460882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.448288 (E_RNA) where: Base-Base interactions energy: -297.888 where: short stacking energy: -99.362 Base-Backbone interact. energy: -0.721 local terms energy: -109.839306 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -601.615282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.615282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.948348 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.576 local terms energy: -165.615400 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -49.548 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: 344 Temperature: 0.950000 Total energy: -593.932767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.932767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998103 (E_RNA) where: Base-Base interactions energy: -437.704 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.001 local terms energy: -156.325258 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -588.099983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.099983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350861 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.162 local terms energy: -156.956481 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -543.866598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.720301 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -142.604 Base-Backbone interact. energy: -1.000 local terms energy: -148.744057 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -531.863781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.863781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.943406 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -138.947 Base-Backbone interact. energy: -0.889 local terms energy: -154.119733 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -512.594623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.594623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435929 (E_RNA) where: Base-Base interactions energy: -376.497 where: short stacking energy: -140.857 Base-Backbone interact. energy: -1.152 local terms energy: -136.787087 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -38.358 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: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -526.028178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.474698 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -144.939 Base-Backbone interact. energy: 0.160 local terms energy: -137.519783 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -480.673399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.673399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.758161 (E_RNA) where: Base-Base interactions energy: -362.979 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.414 local terms energy: -122.105828 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -492.516026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.516026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.370073 (E_RNA) where: Base-Base interactions energy: -369.308 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.877 local terms energy: -124.185101 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -36.954 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: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -424.577932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.577932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.709837 (E_RNA) where: Base-Base interactions energy: -308.753 where: short stacking energy: -119.814 Base-Backbone interact. energy: 4.288 local terms energy: -124.245089 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 4.132 (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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -594.655195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.708540 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.001 local terms energy: -155.916205 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -592.149644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.647202 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.002 local terms energy: -160.699598 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.196 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -574.931620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161662 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -161.802 Base-Backbone interact. energy: 0.181 local terms energy: -148.897433 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -539.753940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.753940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.024969 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -142.088 Base-Backbone interact. energy: -1.027 local terms energy: -140.871840 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 1.271 (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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -523.180381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.180381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.944588 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -140.793 Base-Backbone interact. energy: 5.385 local terms energy: -131.000097 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -519.770357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.770357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.726531 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.521 local terms energy: -138.553265 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 1.956 (S_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: 345 Temperature: 1.200000 Total energy: -510.848259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.848259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.721293 (E_RNA) where: Base-Base interactions energy: -374.493 where: short stacking energy: -137.623 Base-Backbone interact. energy: 0.788 local terms energy: -138.016991 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -496.535122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.535122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.760310 (E_RNA) where: Base-Base interactions energy: -366.630 where: short stacking energy: -131.769 Base-Backbone interact. energy: 1.077 local terms energy: -131.293558 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -498.557581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.557581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.595188 (E_RNA) where: Base-Base interactions energy: -370.516 where: short stacking energy: -122.425 Base-Backbone interact. energy: -1.135 local terms energy: -131.071628 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -415.756759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.756759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.561846 (E_RNA) where: Base-Base interactions energy: -316.104 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.185 local terms energy: -107.185358 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -597.953885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.224255 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.159 local terms energy: -162.605549 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.565 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: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.069311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.591126 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.007 local terms energy: -164.547609 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.942 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -595.835303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.835303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933517 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.157 local terms energy: -169.201454 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -548.958231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.958231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.247709 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.517 local terms energy: -145.584575 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -529.777970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.777970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.725614 (E_RNA) where: Base-Base interactions energy: -383.611 where: short stacking energy: -139.456 Base-Backbone interact. energy: -0.275 local terms energy: -149.839654 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -526.560555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.560555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112830 (E_RNA) where: Base-Base interactions energy: -386.036 where: short stacking energy: -144.708 Base-Backbone interact. energy: 0.980 local terms energy: -144.056852 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 2.552 (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: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -501.516325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.516325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.253375 (E_RNA) where: Base-Base interactions energy: -368.994 where: short stacking energy: -137.479 Base-Backbone interact. energy: 0.836 local terms energy: -134.095650 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -38.040 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -497.510720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.510720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.157547 (E_RNA) where: Base-Base interactions energy: -379.913 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.677 local terms energy: -117.611444 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -483.553060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.553060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.612960 (E_RNA) where: Base-Base interactions energy: -363.231 where: short stacking energy: -136.446 Base-Backbone interact. energy: -0.498 local terms energy: -120.883985 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -395.711919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.711919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.934563 (E_RNA) where: Base-Base interactions energy: -302.093 where: short stacking energy: -103.112 Base-Backbone interact. energy: -0.366 local terms energy: -105.475003 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 12.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -593.592675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820807 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.002 local terms energy: -156.589843 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -591.005038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785585 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.001 local terms energy: -156.263779 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -588.984803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.984803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683560 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.837579 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -549.534415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917526 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.215 local terms energy: -147.556409 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -40.287 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -533.547037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.547037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.289563 (E_RNA) where: Base-Base interactions energy: -398.374 where: short stacking energy: -143.820 Base-Backbone interact. energy: 0.658 local terms energy: -136.573571 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -40.655 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: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -520.237184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.237184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.091900 (E_RNA) where: Base-Base interactions energy: -384.483 where: short stacking energy: -140.208 Base-Backbone interact. energy: 0.054 local terms energy: -136.662665 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -501.822086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.822086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.874177 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -134.866 Base-Backbone interact. energy: -0.416 local terms energy: -128.887961 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 2.052 (S_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: 347 Temperature: 1.250000 Total energy: -486.543634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.543634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.747484 (E_RNA) where: Base-Base interactions energy: -352.663 where: short stacking energy: -133.484 Base-Backbone interact. energy: 1.643 local terms energy: -139.567604 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -487.028474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.028474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.128357 (E_RNA) where: Base-Base interactions energy: -360.837 where: short stacking energy: -139.995 Base-Backbone interact. energy: -1.180 local terms energy: -127.112110 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 2.100 (S_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: 347 Temperature: 1.350000 Total energy: -408.198202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.198202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.159136 (E_RNA) where: Base-Base interactions energy: -304.171 where: short stacking energy: -111.850 Base-Backbone interact. energy: -0.825 local terms energy: -107.375165 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 3.961 (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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -597.260283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.260283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.837766 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.043 local terms energy: -158.736066 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -596.736477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.162551 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.003 local terms energy: -161.709006 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.314 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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -545.509150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.509150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195740 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -145.953 Base-Backbone interact. energy: -2.182 local terms energy: -146.590036 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -39.552 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: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -575.124799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.124799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374765 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.001 local terms energy: -149.637472 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.720 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -532.509036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.509036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.003111 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -145.681 Base-Backbone interact. energy: 1.395 local terms energy: -139.778961 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -40.434 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: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -514.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.910698 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -146.205 Base-Backbone interact. energy: 0.472 local terms energy: -134.592865 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -510.137585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.137585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.873499 (E_RNA) where: Base-Base interactions energy: -389.538 where: short stacking energy: -142.845 Base-Backbone interact. energy: 0.192 local terms energy: -124.527751 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -38.530 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: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -501.737587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.737587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.399773 (E_RNA) where: Base-Base interactions energy: -383.245 where: short stacking energy: -136.925 Base-Backbone interact. energy: 1.229 local terms energy: -124.070941 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -472.851363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.851363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.070632 (E_RNA) where: Base-Base interactions energy: -352.926 where: short stacking energy: -132.159 Base-Backbone interact. energy: 4.833 local terms energy: -128.978098 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 4.219 (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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -414.278176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.278176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.944890 (E_RNA) where: Base-Base interactions energy: -325.813 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.329 local terms energy: -97.988986 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -605.408330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.408330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.679767 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.042 local terms energy: -166.709085 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -588.693647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.693647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.987618 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.004 local terms energy: -153.366060 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -543.217701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.217701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.209915 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -151.592 Base-Backbone interact. energy: 0.189 local terms energy: -141.569494 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -575.637425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.637425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801120 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.001 local terms energy: -146.307474 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -48.253 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -519.809882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.809882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.257351 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -135.471 Base-Backbone interact. energy: -0.488 local terms energy: -121.571470 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -37.220 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: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -505.643034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.643034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.002900 (E_RNA) where: Base-Base interactions energy: -373.911 where: short stacking energy: -138.929 Base-Backbone interact. energy: -0.402 local terms energy: -133.689825 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -39.171 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -509.025954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.025954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.730084 (E_RNA) where: Base-Base interactions energy: -377.034 where: short stacking energy: -137.615 Base-Backbone interact. energy: 1.591 local terms energy: -134.287178 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -502.310692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.310692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.241775 (E_RNA) where: Base-Base interactions energy: -378.841 where: short stacking energy: -138.047 Base-Backbone interact. energy: -0.649 local terms energy: -127.751682 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 4.931 (S_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: 349 Temperature: 1.300000 Total energy: -490.460714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.460714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.361193 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -138.154 Base-Backbone interact. energy: -1.258 local terms energy: -122.410432 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 10.900 (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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -405.440683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.440683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.713740 (E_RNA) where: Base-Base interactions energy: -296.116 where: short stacking energy: -99.818 Base-Backbone interact. energy: 2.293 local terms energy: -120.612712 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -599.274832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.274832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.587177 (E_RNA) where: Base-Base interactions energy: -440.489 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.001 local terms energy: -159.097591 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -52.355 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: 350 Temperature: 0.950000 Total energy: -595.180124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.180124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392318 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.000 local terms energy: -158.551868 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -580.319971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.319971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432816 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.001 local terms energy: -152.284049 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -534.091638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.091638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251088 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.300 local terms energy: -146.260637 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -520.959023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.959023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.920700 (E_RNA) where: Base-Base interactions energy: -383.204 where: short stacking energy: -143.952 Base-Backbone interact. energy: -0.656 local terms energy: -138.059801 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -38.112 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: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -514.782626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.782626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.589660 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -133.398 Base-Backbone interact. energy: -1.557 local terms energy: -141.556249 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -42.452 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -514.171389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.171389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.175208 (E_RNA) where: Base-Base interactions energy: -375.454 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.770 local terms energy: -138.950974 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -38.686 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -493.482745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.006674 (E_RNA) where: Base-Base interactions energy: -374.010 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.212 local terms energy: -122.784905 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -492.187233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.187233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.812793 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -134.812 Base-Backbone interact. energy: 1.106 local terms energy: -116.814640 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 3.626 (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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -389.006721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.006721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.176679 (E_RNA) where: Base-Base interactions energy: -282.800 where: short stacking energy: -110.484 Base-Backbone interact. energy: 2.933 local terms energy: -119.309619 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -598.535660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.535660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586600 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.213 local terms energy: -159.703167 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.428 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -599.145402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.145402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.553026 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.002 local terms energy: -167.800093 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -580.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.222636 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.076 local terms energy: -154.329683 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.097 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: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -534.473937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.473937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.658387 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.955 local terms energy: -140.224807 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 5.184 (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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -530.830570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.830570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.254376 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -146.454 Base-Backbone interact. energy: 4.727 local terms energy: -133.914476 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -35.739 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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -513.957127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.957127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.202057 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.808 local terms energy: -136.777763 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -511.288967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.288967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473209 (E_RNA) where: Base-Base interactions energy: -394.371 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.433 local terms energy: -121.668943 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -504.931738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.931738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.191643 (E_RNA) where: Base-Base interactions energy: -378.508 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.451 local terms energy: -128.232399 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -477.082532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.082532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.122810 (E_RNA) where: Base-Base interactions energy: -351.720 where: short stacking energy: -132.687 Base-Backbone interact. energy: -0.281 local terms energy: -127.122203 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -416.284753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.284753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.279069 (E_RNA) where: Base-Base interactions energy: -314.958 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.892 local terms energy: -105.993278 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -600.273856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.402525 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.240 local terms energy: -156.732621 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -595.539223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.539223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.779347 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.005 local terms energy: -162.408934 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -584.967700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.150325 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.002 local terms energy: -159.084068 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -534.886000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.886000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.270161 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.912 local terms energy: -149.427682 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 4.384 (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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -527.397224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.397224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179959 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.873 local terms energy: -130.107122 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -513.495945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.495945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096109 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -134.616 Base-Backbone interact. energy: 0.130 local terms energy: -130.698595 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -38.499 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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -509.372694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.372694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.364818 (E_RNA) where: Base-Base interactions energy: -387.371 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.684 local terms energy: -122.310180 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.992 (S_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: 352 Temperature: 1.250000 Total energy: -501.186805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.186805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.265037 (E_RNA) where: Base-Base interactions energy: -363.545 where: short stacking energy: -131.665 Base-Backbone interact. energy: 0.304 local terms energy: -139.024177 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -483.131376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.131376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.684762 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -122.695 Base-Backbone interact. energy: -1.222 local terms energy: -115.962816 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -37.757 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -384.397583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.397583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.492240 (E_RNA) where: Base-Base interactions energy: -283.314 where: short stacking energy: -89.556 Base-Backbone interact. energy: -0.713 local terms energy: -106.465507 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 6.095 (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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -595.573607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.730702 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.001 local terms energy: -162.887929 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -592.695409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.794765 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.012 local terms energy: -159.578273 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.710294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.866567 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.002 local terms energy: -165.555734 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -543.098260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.098260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.589184 (E_RNA) where: Base-Base interactions energy: -394.621 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.528 local terms energy: -148.440326 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -523.894020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.894020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.182207 (E_RNA) where: Base-Base interactions energy: -383.297 where: short stacking energy: -141.743 Base-Backbone interact. energy: 0.662 local terms energy: -142.546292 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -508.565753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.565753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.573261 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -145.230 Base-Backbone interact. energy: 7.207 local terms energy: -131.895960 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -518.137955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.137955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.614517 (E_RNA) where: Base-Base interactions energy: -380.400 where: short stacking energy: -139.365 Base-Backbone interact. energy: 0.246 local terms energy: -141.721972 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -486.025914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.025914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.653594 (E_RNA) where: Base-Base interactions energy: -363.369 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.641 local terms energy: -124.643843 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 2.628 (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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -497.420004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.420004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.674710 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -140.552 Base-Backbone interact. energy: 0.986 local terms energy: -129.945421 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -391.006392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.006392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.572158 (E_RNA) where: Base-Base interactions energy: -298.404 where: short stacking energy: -104.874 Base-Backbone interact. energy: -0.213 local terms energy: -99.569176 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -609.334921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.652951 (E_RNA) where: Base-Base interactions energy: -439.681 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.011 local terms energy: -170.237025 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -591.166124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.166124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.431587 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.002 local terms energy: -154.748016 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -589.463608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632392 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -160.340610 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -540.631759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.631759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668012 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.313 local terms energy: -145.047577 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -524.286748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.286748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.724806 (E_RNA) where: Base-Base interactions energy: -393.090 where: short stacking energy: -141.004 Base-Backbone interact. energy: 0.825 local terms energy: -135.459629 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 3.438 (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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -517.145136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.145136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.267022 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.245 local terms energy: -125.791632 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -35.870 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -492.291301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.291301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107991 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -132.690 Base-Backbone interact. energy: 1.187 local terms energy: -142.791472 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -515.793260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.793260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.497745 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -144.075 Base-Backbone interact. energy: -1.097 local terms energy: -139.119558 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -495.742166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.742166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.930226 (E_RNA) where: Base-Base interactions energy: -367.848 where: short stacking energy: -127.750 Base-Backbone interact. energy: 0.499 local terms energy: -129.581413 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 1.188 (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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -400.684774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.684774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.638328 (E_RNA) where: Base-Base interactions energy: -287.355 where: short stacking energy: -101.856 Base-Backbone interact. energy: -1.398 local terms energy: -120.885547 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 8.954 (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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -603.113233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.113233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.305402 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.000 local terms energy: -166.510499 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -595.078098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.078098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457344 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.320 local terms energy: -163.225374 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -588.960522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.960522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139991 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.122 local terms energy: -164.854128 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -50.765 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: 355 Temperature: 1.050000 Total energy: -535.957421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.957421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.812917 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -138.719 Base-Backbone interact. energy: -1.027 local terms energy: -141.088061 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -521.830502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.830502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.188735 (E_RNA) where: Base-Base interactions energy: -390.931 where: short stacking energy: -148.609 Base-Backbone interact. energy: 0.274 local terms energy: -133.531406 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -518.149663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.149663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.399881 (E_RNA) where: Base-Base interactions energy: -380.775 where: short stacking energy: -138.136 Base-Backbone interact. energy: 1.927 local terms energy: -141.552404 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -503.523332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.523332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.059378 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -143.037 Base-Backbone interact. energy: 0.783 local terms energy: -128.670861 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 2.536 (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: 355 Temperature: 1.250000 Total energy: -511.881437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.881437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.506816 (E_RNA) where: Base-Base interactions energy: -387.482 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.924 local terms energy: -125.101406 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -484.544495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.544495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.599780 (E_RNA) where: Base-Base interactions energy: -365.290 where: short stacking energy: -132.486 Base-Backbone interact. energy: 0.314 local terms energy: -120.623933 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -400.298889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.298889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.733267 (E_RNA) where: Base-Base interactions energy: -287.425 where: short stacking energy: -104.623 Base-Backbone interact. energy: 0.518 local terms energy: -128.826511 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -600.342998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434601 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.005 local terms energy: -164.622132 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -588.032757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.032757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.880636 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.536 local terms energy: -156.657467 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -587.011696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.011696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328239 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.001 local terms energy: -151.855853 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -533.979306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.979306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603167 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.670 local terms energy: -150.341976 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 4.624 (S_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: 356 Temperature: 1.100000 Total energy: -533.469847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.469847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.689843 (E_RNA) where: Base-Base interactions energy: -382.777 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.160 local terms energy: -151.753287 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -521.615284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.615284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.988343 (E_RNA) where: Base-Base interactions energy: -384.351 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.087 local terms energy: -142.550900 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -502.758540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.758540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.458318 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.948 local terms energy: -131.754610 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 2.700 (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: 356 Temperature: 1.250000 Total energy: -503.647731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.647731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.436480 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -134.473 Base-Backbone interact. energy: 0.494 local terms energy: -119.564171 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -485.158213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.158213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.607129 (E_RNA) where: Base-Base interactions energy: -360.528 where: short stacking energy: -124.445 Base-Backbone interact. energy: 0.837 local terms energy: -125.916255 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -39.242 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -391.101789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.101789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.739713 (E_RNA) where: Base-Base interactions energy: -293.568 where: short stacking energy: -96.490 Base-Backbone interact. energy: 0.544 local terms energy: -105.716537 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 7.638 (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: 357 Temperature: 0.900000 Total energy: -601.277379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.277379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552393 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.320 local terms energy: -166.428104 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -581.768489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.768489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241258 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.244 local terms energy: -146.157125 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -49.450 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -596.816776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.816776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080635 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.000 local terms energy: -160.251430 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.207 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -537.685032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.685032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.460389 (E_RNA) where: Base-Base interactions energy: -390.483 where: short stacking energy: -142.417 Base-Backbone interact. energy: -0.787 local terms energy: -148.190366 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 1.775 (S_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: 357 Temperature: 1.100000 Total energy: -534.456377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.456377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.388277 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -140.234 Base-Backbone interact. energy: 0.525 local terms energy: -149.323030 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -39.714 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -519.418701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.418701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.083621 (E_RNA) where: Base-Base interactions energy: -383.822 where: short stacking energy: -142.393 Base-Backbone interact. energy: -1.418 local terms energy: -136.843312 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -512.649044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.649044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.085168 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.218 local terms energy: -137.097043 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -511.567549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.567549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.159417 (E_RNA) where: Base-Base interactions energy: -388.134 where: short stacking energy: -143.230 Base-Backbone interact. energy: 0.590 local terms energy: -127.298789 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -476.521248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.521248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.222465 (E_RNA) where: Base-Base interactions energy: -359.364 where: short stacking energy: -118.274 Base-Backbone interact. energy: 2.324 local terms energy: -120.182472 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -36.406 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -384.567798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.567798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.511599 (E_RNA) where: Base-Base interactions energy: -284.115 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.434 local terms energy: -110.268755 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -600.132912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383018 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.218 local terms energy: -160.954170 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.376 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: 358 Temperature: 0.950000 Total energy: -591.644281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.644281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742518 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.000 local terms energy: -164.791163 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -591.784709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383567 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.239 local terms energy: -158.894951 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -540.075022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.075022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776769 (E_RNA) where: Base-Base interactions energy: -388.984 where: short stacking energy: -148.718 Base-Backbone interact. energy: -1.183 local terms energy: -151.610110 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -535.751930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.751930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.211796 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.874 local terms energy: -139.763253 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -38.488 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -514.655257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.655257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.529271 (E_RNA) where: Base-Base interactions energy: -384.468 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.248 local terms energy: -134.812958 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 4.874 (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: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -505.735209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.735209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.406078 (E_RNA) where: Base-Base interactions energy: -379.175 where: short stacking energy: -140.843 Base-Backbone interact. energy: 2.133 local terms energy: -130.364912 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 1.671 (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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -492.333589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.333589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.376998 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -134.709 Base-Backbone interact. energy: 0.423 local terms energy: -123.800221 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -475.272630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.272630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.854963 (E_RNA) where: Base-Base interactions energy: -361.232 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.536 local terms energy: -115.087421 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -371.137464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.137464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.234020 (E_RNA) where: Base-Base interactions energy: -283.371 where: short stacking energy: -94.541 Base-Backbone interact. energy: 0.622 local terms energy: -97.484807 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -597.604947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.604947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819641 (E_RNA) where: Base-Base interactions energy: -444.163 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.001 local terms energy: -153.655557 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -592.291210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674258 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.001 local terms energy: -156.256714 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -605.795813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.897441 (E_RNA) where: Base-Base interactions energy: -441.612 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.004 local terms energy: -164.281635 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -541.787264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.787264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.142657 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.429 local terms energy: -142.064963 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -38.727 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -526.444208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.444208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.699585 (E_RNA) where: Base-Base interactions energy: -380.298 where: short stacking energy: -141.787 Base-Backbone interact. energy: -0.882 local terms energy: -146.519583 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -507.821181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.821181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.165123 (E_RNA) where: Base-Base interactions energy: -374.274 where: short stacking energy: -139.436 Base-Backbone interact. energy: -0.959 local terms energy: -137.932220 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 5.344 (S_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: 359 Temperature: 1.200000 Total energy: -508.536647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.536647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.149890 (E_RNA) where: Base-Base interactions energy: -376.088 where: short stacking energy: -134.666 Base-Backbone interact. energy: -0.281 local terms energy: -133.781037 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -497.172267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.172267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.388483 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -135.939 Base-Backbone interact. energy: 0.026 local terms energy: -132.714851 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -502.784491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.784491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.284046 (E_RNA) where: Base-Base interactions energy: -382.518 where: short stacking energy: -135.067 Base-Backbone interact. energy: 0.354 local terms energy: -122.071561 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -356.670609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.670609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.960296 (E_RNA) where: Base-Base interactions energy: -264.008 where: short stacking energy: -90.650 Base-Backbone interact. energy: 2.006 local terms energy: -108.958869 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 14.290 (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: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -607.984652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288025 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.001 local terms energy: -168.299050 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -52.285 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -597.308491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.308491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.466389 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.001 local terms energy: -159.778211 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -584.046536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.046536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375598 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -162.134 Base-Backbone interact. energy: 0.431 local terms energy: -165.322760 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -53.141 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: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -542.236930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.236930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.837871 (E_RNA) where: Base-Base interactions energy: -390.313 where: short stacking energy: -142.693 Base-Backbone interact. energy: -1.783 local terms energy: -151.742277 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -526.678282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.678282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.896426 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -147.456 Base-Backbone interact. energy: 2.890 local terms energy: -130.244728 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -37.213 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: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -516.434458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.434458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478314 (E_RNA) where: Base-Base interactions energy: -368.623 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.622 local terms energy: -150.233366 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -510.492260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.492260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.628733 (E_RNA) where: Base-Base interactions energy: -385.557 where: short stacking energy: -137.773 Base-Backbone interact. energy: 0.355 local terms energy: -126.426414 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -496.096497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.096497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.616925 (E_RNA) where: Base-Base interactions energy: -371.820 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.981 local terms energy: -129.815719 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -494.713684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.713684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196685 (E_RNA) where: Base-Base interactions energy: -366.169 where: short stacking energy: -132.819 Base-Backbone interact. energy: 3.174 local terms energy: -133.200812 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -368.332465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.332465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.305374 (E_RNA) where: Base-Base interactions energy: -263.386 where: short stacking energy: -102.510 Base-Backbone interact. energy: -1.045 local terms energy: -112.874888 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 8.973 (S_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: 361 Temperature: 0.900000 Total energy: -599.044753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.044753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173099 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.001 local terms energy: -163.547510 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -596.160812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.160812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437632 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.290 local terms energy: -162.519608 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -587.115459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206255 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.007 local terms energy: -169.760015 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -542.726621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.726621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298743 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -148.164 Base-Backbone interact. energy: -0.012 local terms energy: -143.360026 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -39.895 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: 361 Temperature: 1.100000 Total energy: -525.611121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.611121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.140463 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -142.178 Base-Backbone interact. energy: 0.399 local terms energy: -127.766747 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -42.165 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -516.485735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.485735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.398065 (E_RNA) where: Base-Base interactions energy: -378.885 where: short stacking energy: -138.756 Base-Backbone interact. energy: 6.781 local terms energy: -145.293866 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -503.664513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.664513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.595179 (E_RNA) where: Base-Base interactions energy: -360.669 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.196 local terms energy: -148.730120 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -513.791351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.791351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142098 (E_RNA) where: Base-Base interactions energy: -376.035 where: short stacking energy: -135.682 Base-Backbone interact. energy: 0.012 local terms energy: -139.119029 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 1.351 (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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -506.194423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.194423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.417001 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.862 local terms energy: -126.651582 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 5.223 (S_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: 361 Temperature: 1.350000 Total energy: -385.247023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.247023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.892789 (E_RNA) where: Base-Base interactions energy: -288.470 where: short stacking energy: -104.274 Base-Backbone interact. energy: 6.328 local terms energy: -109.751069 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -599.769073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.769073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630586 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.002 local terms energy: -166.119383 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -601.450126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.450126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.559923 (E_RNA) where: Base-Base interactions energy: -441.229 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.124 local terms energy: -160.207070 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -53.370 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -590.129716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.129716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.302553 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.041 local terms energy: -150.361852 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.750 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -539.540780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.540780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901045 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -140.299 Base-Backbone interact. energy: 0.331 local terms energy: -153.564404 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -36.753 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: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -529.204913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.204913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.828165 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.345 local terms energy: -137.163393 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 2.623 (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: 362 Temperature: 1.150000 Total energy: -524.663226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.663226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.865907 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -144.050 Base-Backbone interact. energy: 3.722 local terms energy: -146.912994 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 1.203 (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: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -515.024114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.024114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.978988 (E_RNA) where: Base-Base interactions energy: -385.083 where: short stacking energy: -135.650 Base-Backbone interact. energy: -0.492 local terms energy: -131.404662 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -481.503183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.503183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.082788 (E_RNA) where: Base-Base interactions energy: -360.661 where: short stacking energy: -127.615 Base-Backbone interact. energy: 0.254 local terms energy: -122.675962 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -39.607 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -503.815543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.189500 (E_RNA) where: Base-Base interactions energy: -367.417 where: short stacking energy: -128.788 Base-Backbone interact. energy: 1.214 local terms energy: -138.986343 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -382.284288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.284288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.482238 (E_RNA) where: Base-Base interactions energy: -284.557 where: short stacking energy: -110.612 Base-Backbone interact. energy: -0.588 local terms energy: -113.336951 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 16.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -601.587370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.587370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.772923 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.004 local terms energy: -167.787383 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -50.363 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -594.538241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.538241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952365 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.000 local terms energy: -161.369482 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.407 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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -595.838423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.838423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981590 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.172 local terms energy: -168.533145 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -533.151232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.151232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.068587 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.754 local terms energy: -143.396102 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -531.723005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.723005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.299929 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -145.499 Base-Backbone interact. energy: -1.450 local terms energy: -144.800306 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -535.895652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.895652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.735141 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -140.900 Base-Backbone interact. energy: 0.038 local terms energy: -145.386177 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -37.458 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -533.953501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.953501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.659692 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -144.778 Base-Backbone interact. energy: 0.014 local terms energy: -140.364556 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -482.973109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.973109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.133009 (E_RNA) where: Base-Base interactions energy: -359.585 where: short stacking energy: -130.902 Base-Backbone interact. energy: -0.667 local terms energy: -128.880110 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 6.160 (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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -469.381119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.381119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.028044 (E_RNA) where: Base-Base interactions energy: -347.742 where: short stacking energy: -125.730 Base-Backbone interact. energy: 0.148 local terms energy: -124.433613 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -378.744615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.744615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.019979 (E_RNA) where: Base-Base interactions energy: -282.015 where: short stacking energy: -93.633 Base-Backbone interact. energy: 0.165 local terms energy: -103.169425 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -600.378298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.378298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479028 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.002 local terms energy: -169.592106 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -599.477518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.477518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681329 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.005 local terms energy: -161.989112 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -50.755 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -583.208661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697978 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.587 local terms energy: -158.547224 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -49.293 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -541.912295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.402718 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.600 local terms energy: -137.945064 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 1.490 (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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -534.848265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.848265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.227020 (E_RNA) where: Base-Base interactions energy: -390.524 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.709 local terms energy: -143.994027 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -536.918735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475765 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.933 local terms energy: -143.629411 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -41.324 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -519.552589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.552589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.834289 (E_RNA) where: Base-Base interactions energy: -381.539 where: short stacking energy: -136.026 Base-Backbone interact. energy: -0.422 local terms energy: -138.873472 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -494.421861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.421861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.049782 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -133.576 Base-Backbone interact. energy: 1.188 local terms energy: -125.381719 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -463.171746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.171746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.344362 (E_RNA) where: Base-Base interactions energy: -340.221 where: short stacking energy: -121.742 Base-Backbone interact. energy: -1.217 local terms energy: -127.256748 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -387.026364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.026364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.225050 (E_RNA) where: Base-Base interactions energy: -280.831 where: short stacking energy: -100.507 Base-Backbone interact. energy: 0.957 local terms energy: -125.350734 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 18.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -604.816792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.919097 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.002 local terms energy: -172.351167 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -51.490 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -598.970652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060503 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.007 local terms energy: -165.152400 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -594.970240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183166 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -161.017 Base-Backbone interact. energy: 0.122 local terms energy: -165.890441 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -52.239 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: 365 Temperature: 1.050000 Total energy: -543.318258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.318258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.632389 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.231 local terms energy: -145.478371 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -543.855916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.855916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.532168 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -137.639 Base-Backbone interact. energy: -1.092 local terms energy: -150.854543 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -36.917 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: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -513.805185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.805185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.217193 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.110 local terms energy: -127.390481 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -38.509 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -532.230467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.230467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.827890 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -142.348 Base-Backbone interact. energy: 1.750 local terms energy: -133.552285 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -489.778159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.778159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.415173 (E_RNA) where: Base-Base interactions energy: -371.752 where: short stacking energy: -135.752 Base-Backbone interact. energy: 1.159 local terms energy: -120.821780 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -477.858166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.858166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.256592 (E_RNA) where: Base-Base interactions energy: -357.469 where: short stacking energy: -133.792 Base-Backbone interact. energy: -0.243 local terms energy: -122.544570 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -36.415 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -365.199142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.199142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.529923 (E_RNA) where: Base-Base interactions energy: -270.920 where: short stacking energy: -91.404 Base-Backbone interact. energy: -0.877 local terms energy: -104.004563 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 10.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -604.959196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.959196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033627 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.001 local terms energy: -161.963316 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -51.759 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: 366 Temperature: 0.950000 Total energy: -591.782870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974932 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.288758 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -589.028180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.028180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347111 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.002 local terms energy: -164.117756 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -531.233600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.233600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.568282 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -144.745 Base-Backbone interact. energy: -1.127 local terms energy: -139.498662 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -533.104325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.104325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.577176 (E_RNA) where: Base-Base interactions energy: -397.739 where: short stacking energy: -141.115 Base-Backbone interact. energy: 1.141 local terms energy: -137.979936 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -528.778347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.778347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.323168 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -140.020 Base-Backbone interact. energy: 1.005 local terms energy: -132.095913 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -38.067 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -511.392868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.392868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.114703 (E_RNA) where: Base-Base interactions energy: -380.023 where: short stacking energy: -135.257 Base-Backbone interact. energy: 0.121 local terms energy: -132.213384 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -37.193 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: 366 Temperature: 1.250000 Total energy: -499.836924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.836924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.904909 (E_RNA) where: Base-Base interactions energy: -364.038 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.157 local terms energy: -143.423466 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -491.507082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.507082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.357544 (E_RNA) where: Base-Base interactions energy: -366.158 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.278 local terms energy: -126.921123 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -347.750975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.750975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.553347 (E_RNA) where: Base-Base interactions energy: -250.848 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.801 local terms energy: -112.903778 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -596.410500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266535 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.002 local terms energy: -168.693723 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -52.733 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: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -601.265174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.265174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.570746 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.000 local terms energy: -163.962146 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -591.057313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.057313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184750 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.007 local terms energy: -164.799108 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -539.214440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.214440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.318157 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -138.953 Base-Backbone interact. energy: 2.441 local terms energy: -141.240073 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 1.104 (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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -535.314029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.314029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.496783 (E_RNA) where: Base-Base interactions energy: -393.054 where: short stacking energy: -141.446 Base-Backbone interact. energy: -1.636 local terms energy: -141.806476 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -523.827977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.827977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.275897 (E_RNA) where: Base-Base interactions energy: -385.144 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.572 local terms energy: -139.559621 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -501.097559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.097559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.814010 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.633 local terms energy: -130.387514 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -506.042579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.042579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.758203 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.256 local terms energy: -148.239518 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -489.926983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.926983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.800642 (E_RNA) where: Base-Base interactions energy: -369.579 where: short stacking energy: -132.234 Base-Backbone interact. energy: 0.784 local terms energy: -125.006668 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -343.223223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.223223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.542075 (E_RNA) where: Base-Base interactions energy: -247.328 where: short stacking energy: -98.200 Base-Backbone interact. energy: -2.774 local terms energy: -112.439990 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 19.319 (S_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: 368 Temperature: 0.900000 Total energy: -605.215979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.215979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.699951 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.002 local terms energy: -174.374802 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -595.802936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.802936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.419877 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.006 local terms energy: -163.239361 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.913 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -589.250579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.250579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651917 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.238 local terms energy: -162.495821 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -543.585114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.585114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.189286 (E_RNA) where: Base-Base interactions energy: -411.124 where: short stacking energy: -144.328 Base-Backbone interact. energy: 3.910 local terms energy: -137.015296 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -540.147420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.147420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.372846 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.735 local terms energy: -146.496461 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -42.038 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -523.365189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.365189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.177540 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -138.619 Base-Backbone interact. energy: 2.936 local terms energy: -149.015816 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1.812 (S_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: -515.799825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.799825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.496888 (E_RNA) where: Base-Base interactions energy: -387.481 where: short stacking energy: -134.590 Base-Backbone interact. energy: -0.607 local terms energy: -128.408914 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -34.789 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -492.228566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.228566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.913291 (E_RNA) where: Base-Base interactions energy: -370.724 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.572 local terms energy: -127.616410 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -491.562643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.562643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.506546 (E_RNA) where: Base-Base interactions energy: -359.141 where: short stacking energy: -127.194 Base-Backbone interact. energy: -1.771 local terms energy: -132.595297 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -37.046 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -308.578951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.578951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.932117 (E_RNA) where: Base-Base interactions energy: -246.540 where: short stacking energy: -79.212 Base-Backbone interact. energy: 7.594 local terms energy: -87.376353 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -2.617 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 15.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -599.521573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.521573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.558440 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.002 local terms energy: -166.911587 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -600.664281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.664281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858169 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.002 local terms energy: -166.369622 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -51.463 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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -586.172734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.172734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.043457 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.000 local terms energy: -164.454189 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -548.950861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.356482 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -151.509 Base-Backbone interact. energy: 5.937 local terms energy: -146.124275 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -533.779177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.779177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.687542 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.863 local terms energy: -148.063948 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -41.555 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -533.454724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.454724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.997052 (E_RNA) where: Base-Base interactions energy: -394.969 where: short stacking energy: -140.641 Base-Backbone interact. energy: 1.607 local terms energy: -140.635013 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -517.631815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.631815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.920265 (E_RNA) where: Base-Base interactions energy: -379.550 where: short stacking energy: -134.416 Base-Backbone interact. energy: 0.720 local terms energy: -142.090244 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -501.001107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.001107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.333825 (E_RNA) where: Base-Base interactions energy: -367.027 where: short stacking energy: -130.525 Base-Backbone interact. energy: 3.782 local terms energy: -142.359748 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -491.940490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.940490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.613078 (E_RNA) where: Base-Base interactions energy: -348.952 where: short stacking energy: -124.568 Base-Backbone interact. energy: -1.900 local terms energy: -144.760794 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -309.755169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.755169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.128237 (E_RNA) where: Base-Base interactions energy: -223.334 where: short stacking energy: -73.543 Base-Backbone interact. energy: -1.130 local terms energy: -104.664928 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 19.373 (S_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: -603.198229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.198229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449982 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.239 local terms energy: -165.671669 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -604.260014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.260014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.405683 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.042 local terms energy: -164.340642 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -589.825994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.825994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237590 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.127 local terms energy: -156.449608 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -536.358932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.358932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.032196 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -147.451 Base-Backbone interact. energy: 0.153 local terms energy: -137.390639 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -534.204029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.015592 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.093 local terms energy: -140.239933 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -518.602677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.602677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.812034 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -144.019 Base-Backbone interact. energy: 3.236 local terms energy: -130.474109 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -502.858271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.858271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.261935 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -137.885 Base-Backbone interact. energy: 0.962 local terms energy: -136.100537 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -504.141658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.141658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.341924 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.506 local terms energy: -133.647062 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -503.100108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.100108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399261 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -133.634 Base-Backbone interact. energy: 0.930 local terms energy: -135.955439 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -341.536068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.536068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.672150 (E_RNA) where: Base-Base interactions energy: -260.372 where: short stacking energy: -87.540 Base-Backbone interact. energy: 1.654 local terms energy: -95.200229 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 11.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -602.912335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.912335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.166913 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.216 local terms energy: -166.994705 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -594.528979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.528979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832758 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.940836 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -590.769383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164261 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.007 local terms energy: -161.305021 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.940 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: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -540.067873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.067873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417941 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -147.759 Base-Backbone interact. energy: 2.556 local terms energy: -139.531369 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -42.046 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: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -510.092503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.092503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.263166 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -145.493 Base-Backbone interact. energy: -0.481 local terms energy: -132.059789 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -535.137301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.137301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.728543 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -146.646 Base-Backbone interact. energy: 0.079 local terms energy: -138.752453 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -503.575896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.575896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.422146 (E_RNA) where: Base-Base interactions energy: -368.449 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.940 local terms energy: -137.033319 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -494.099882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.099882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.374207 (E_RNA) where: Base-Base interactions energy: -364.972 where: short stacking energy: -125.939 Base-Backbone interact. energy: 2.261 local terms energy: -133.663649 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -496.892635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.892635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.183028 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -138.109 Base-Backbone interact. energy: 0.909 local terms energy: -123.275610 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 3.290 (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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -363.204725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.204725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.637207 (E_RNA) where: Base-Base interactions energy: -265.663 where: short stacking energy: -91.312 Base-Backbone interact. energy: 5.538 local terms energy: -108.579061 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -601.235819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.235819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501099 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.002 local terms energy: -163.353440 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -594.080510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.080510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121774 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.003 local terms energy: -160.230036 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -587.064971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541282 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.696 local terms energy: -158.582014 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -531.560262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.560262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.405991 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -144.781 Base-Backbone interact. energy: 1.250 local terms energy: -136.399202 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -546.706157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.706157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.236563 (E_RNA) where: Base-Base interactions energy: -400.749 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.486 local terms energy: -146.002243 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -509.965846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.965846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.648037 (E_RNA) where: Base-Base interactions energy: -369.580 where: short stacking energy: -138.519 Base-Backbone interact. energy: -1.268 local terms energy: -140.800416 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -514.494277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.494277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.214218 (E_RNA) where: Base-Base interactions energy: -377.225 where: short stacking energy: -132.670 Base-Backbone interact. energy: 1.233 local terms energy: -140.222250 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -498.935752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.935752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.746526 (E_RNA) where: Base-Base interactions energy: -364.643 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.279 local terms energy: -135.824325 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -472.594712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.594712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.900413 (E_RNA) where: Base-Base interactions energy: -362.595 where: short stacking energy: -129.511 Base-Backbone interact. energy: 1.849 local terms energy: -113.154210 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -380.464861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.464861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.386929 (E_RNA) where: Base-Base interactions energy: -281.138 where: short stacking energy: -88.908 Base-Backbone interact. energy: -0.257 local terms energy: -114.992250 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 15.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -605.612957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.612957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.837207 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.001 local terms energy: -161.543899 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -593.919065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.919065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.458393 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -159.813 Base-Backbone interact. energy: 0.599 local terms energy: -171.758423 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -52.096 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -583.471764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.471764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105054 (E_RNA) where: Base-Base interactions energy: -433.484 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.178 local terms energy: -150.443449 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.746 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -541.332965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.332965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858758 (E_RNA) where: Base-Base interactions energy: -399.407 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.079 local terms energy: -142.373024 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -40.383 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -535.813605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.813605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.524362 (E_RNA) where: Base-Base interactions energy: -391.050 where: short stacking energy: -140.958 Base-Backbone interact. energy: 0.336 local terms energy: -146.027603 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.711 (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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -532.096353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.096353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.814441 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.463 local terms energy: -143.715010 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 3.718 (S_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: 373 Temperature: 1.200000 Total energy: -517.746889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.746889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.437789 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -130.287 Base-Backbone interact. energy: -0.571 local terms energy: -133.192984 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -35.717 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -514.123574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.123574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.549732 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.206 local terms energy: -138.369474 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -481.391639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.391639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.705538 (E_RNA) where: Base-Base interactions energy: -368.300 where: short stacking energy: -134.240 Base-Backbone interact. energy: 0.585 local terms energy: -116.990893 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -396.556407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.556407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.158212 (E_RNA) where: Base-Base interactions energy: -301.656 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.833 local terms energy: -112.668746 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 18.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -606.552629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.552629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558483 (E_RNA) where: Base-Base interactions energy: -449.832 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.001 local terms energy: -156.725906 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -606.317960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.487344 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.312 local terms energy: -165.917748 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -565.273388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.273388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763784 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -150.153 Base-Backbone interact. energy: -1.839 local terms energy: -152.061381 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -40.650 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -576.970706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.970706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.662722 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.007 local terms energy: -153.536458 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -49.692 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -526.746365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.746365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.978571 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.536 local terms energy: -136.968213 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -525.152632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.152632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671454 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.426 local terms energy: -126.011763 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -520.018057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.018057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.227429 (E_RNA) where: Base-Base interactions energy: -392.735 where: short stacking energy: -150.083 Base-Backbone interact. energy: 0.208 local terms energy: -128.699940 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -503.193466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.193466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955108 (E_RNA) where: Base-Base interactions energy: -373.731 where: short stacking energy: -137.652 Base-Backbone interact. energy: -0.640 local terms energy: -129.584662 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -506.208887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.208887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.654240 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -128.206 Base-Backbone interact. energy: 2.801 local terms energy: -128.837781 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -393.901324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.901324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.204719 (E_RNA) where: Base-Base interactions energy: -307.940 where: short stacking energy: -108.525 Base-Backbone interact. energy: 1.786 local terms energy: -102.050953 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 14.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -607.315907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.315907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655653 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.041 local terms energy: -172.278769 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -572.142326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.142326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.667312 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -151.235 Base-Backbone interact. energy: 2.263 local terms energy: -154.165285 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -584.853283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.144459 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.156 local terms energy: -158.899592 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -528.433342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.433342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.220257 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -148.323 Base-Backbone interact. energy: -0.931 local terms energy: -135.339800 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -568.550227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.550227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.053137 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.578 local terms energy: -156.610946 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -530.527269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.527269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314818 (E_RNA) where: Base-Base interactions energy: -388.334 where: short stacking energy: -142.404 Base-Backbone interact. energy: 1.799 local terms energy: -145.779801 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -507.469441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.469441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.433688 (E_RNA) where: Base-Base interactions energy: -372.050 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.523 local terms energy: -138.861039 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -505.867732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.867732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.881812 (E_RNA) where: Base-Base interactions energy: -372.575 where: short stacking energy: -132.236 Base-Backbone interact. energy: -1.390 local terms energy: -132.916446 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -40.698 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -480.398465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.398465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.763468 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -130.473 Base-Backbone interact. energy: 0.403 local terms energy: -127.813358 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -393.933950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.279978 (E_RNA) where: Base-Base interactions energy: -292.211 where: short stacking energy: -122.557 Base-Backbone interact. energy: 1.427 local terms energy: -117.495837 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 14.346 (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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -608.094273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.094273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.221147 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.001 local terms energy: -170.037583 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -568.758780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.758780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094736 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -148.734 Base-Backbone interact. energy: -2.736 local terms energy: -155.231638 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -43.709 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: 376 Temperature: 1.000000 Total energy: -551.030263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.030263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800122 (E_RNA) where: Base-Base interactions energy: -405.015 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.108 local terms energy: -147.037685 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -576.318504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.318504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050826 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.591 local terms energy: -146.699210 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -48.345 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -578.674084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402389 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.001 local terms energy: -158.067270 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.626 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -516.449652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.449652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.761407 (E_RNA) where: Base-Base interactions energy: -388.345 where: short stacking energy: -140.705 Base-Backbone interact. energy: 3.703 local terms energy: -135.120026 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 3.312 (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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -513.823644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.823644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.617643 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -135.089 Base-Backbone interact. energy: -3.020 local terms energy: -131.662239 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 3.794 (S_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: 376 Temperature: 1.250000 Total energy: -500.554661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.554661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764017 (E_RNA) where: Base-Base interactions energy: -372.710 where: short stacking energy: -138.950 Base-Backbone interact. energy: 1.546 local terms energy: -132.600338 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 3.209 (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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -482.075861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.075861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.811786 (E_RNA) where: Base-Base interactions energy: -363.130 where: short stacking energy: -134.076 Base-Backbone interact. energy: -0.187 local terms energy: -121.494450 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 2.736 (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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -406.006442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.006442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.604537 (E_RNA) where: Base-Base interactions energy: -315.903 where: short stacking energy: -104.072 Base-Backbone interact. energy: 0.077 local terms energy: -101.778905 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 11.598 (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: 377 Temperature: 0.900000 Total energy: -601.422044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.584785 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.001 local terms energy: -160.276858 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -559.777090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.777090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.207349 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -150.831 Base-Backbone interact. energy: -1.205 local terms energy: -143.762334 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -557.250531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848393 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -148.558 Base-Backbone interact. energy: -1.294 local terms energy: -148.828926 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -39.944 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -580.840987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.840987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143350 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.418 local terms energy: -162.536529 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -572.815417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940237 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.047 local terms energy: -148.547203 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -525.991601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.991601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.374917 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -145.568 Base-Backbone interact. energy: 5.552 local terms energy: -138.582412 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -509.314647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.314647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.783330 (E_RNA) where: Base-Base interactions energy: -377.419 where: short stacking energy: -131.881 Base-Backbone interact. energy: -1.455 local terms energy: -131.908389 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -38.536 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -495.677910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.677910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214479 (E_RNA) where: Base-Base interactions energy: -369.052 where: short stacking energy: -138.591 Base-Backbone interact. energy: 2.322 local terms energy: -133.484737 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 4.537 (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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -482.016687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.016687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.317953 (E_RNA) where: Base-Base interactions energy: -361.268 where: short stacking energy: -129.868 Base-Backbone interact. energy: 1.791 local terms energy: -123.840429 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -414.022534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.022534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.337013 (E_RNA) where: Base-Base interactions energy: -315.417 where: short stacking energy: -110.617 Base-Backbone interact. energy: -1.065 local terms energy: -104.855219 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -604.239065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435357 (E_RNA) where: Base-Base interactions energy: -433.463 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.041 local terms energy: -173.394801 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -556.020846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.020846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.629410 (E_RNA) where: Base-Base interactions energy: -403.664 where: short stacking energy: -155.311 Base-Backbone interact. energy: 2.397 local terms energy: -157.362398 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -591.865816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.865816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113029 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.000 local terms energy: -153.622541 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.443 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -546.790568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.790568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409233 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -147.898 Base-Backbone interact. energy: -1.357 local terms energy: -140.709636 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -571.832010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.439674 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.003 local terms energy: -146.743973 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.437 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: 378 Temperature: 1.150000 Total energy: -504.299111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.299111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.535975 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -129.502 Base-Backbone interact. energy: 0.759 local terms energy: -130.660420 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -499.618974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.618974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375850 (E_RNA) where: Base-Base interactions energy: -369.300 where: short stacking energy: -138.005 Base-Backbone interact. energy: 1.500 local terms energy: -136.575108 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -513.723287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.723287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.651825 (E_RNA) where: Base-Base interactions energy: -382.701 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.406 local terms energy: -131.544208 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -40.986 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -494.433577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.433577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.981931 (E_RNA) where: Base-Base interactions energy: -365.927 where: short stacking energy: -136.708 Base-Backbone interact. energy: 3.627 local terms energy: -132.681451 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -35.804 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -392.423092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.423092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.441432 (E_RNA) where: Base-Base interactions energy: -304.931 where: short stacking energy: -110.041 Base-Backbone interact. energy: 0.443 local terms energy: -98.953712 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 11.018 (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: 379 Temperature: 0.900000 Total energy: -600.152584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444582 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.042 local terms energy: -173.118424 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.217460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.217460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.564312 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.122 local terms energy: -167.682658 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -540.824143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.824143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.274143 (E_RNA) where: Base-Base interactions energy: -402.652 where: short stacking energy: -149.401 Base-Backbone interact. energy: 0.117 local terms energy: -138.739181 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -38.518 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -573.779933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341447 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.008 local terms energy: -155.167198 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -535.706504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.706504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.321288 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -136.111 Base-Backbone interact. energy: 1.460 local terms energy: -150.130748 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -508.467031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.467031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.176101 (E_RNA) where: Base-Base interactions energy: -386.654 where: short stacking energy: -144.358 Base-Backbone interact. energy: 4.042 local terms energy: -127.564200 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -519.247380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.247380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.591133 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -146.120 Base-Backbone interact. energy: 0.833 local terms energy: -136.340475 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -506.915777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.915777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.438831 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -137.895 Base-Backbone interact. energy: -1.105 local terms energy: -132.251841 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -501.531321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.531321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.039925 (E_RNA) where: Base-Base interactions energy: -368.096 where: short stacking energy: -127.246 Base-Backbone interact. energy: -0.513 local terms energy: -133.431509 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -38.940 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -398.475470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.475470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.573796 (E_RNA) where: Base-Base interactions energy: -282.516 where: short stacking energy: -110.296 Base-Backbone interact. energy: -0.097 local terms energy: -123.961044 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -601.503904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.503904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883649 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.042 local terms energy: -168.429909 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -600.243495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351977 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.002 local terms energy: -158.849290 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.631 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -583.788798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.788798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067364 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.588 local terms energy: -157.229480 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -542.230697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.230697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.858294 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.188 local terms energy: -133.428658 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -36.544 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -538.524029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.154489 (E_RNA) where: Base-Base interactions energy: -394.197 where: short stacking energy: -145.967 Base-Backbone interact. energy: -0.951 local terms energy: -144.006647 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -509.202935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.202935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.198592 (E_RNA) where: Base-Base interactions energy: -378.493 where: short stacking energy: -134.753 Base-Backbone interact. energy: 1.167 local terms energy: -134.872191 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 2.996 (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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -515.399957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.399957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.482972 (E_RNA) where: Base-Base interactions energy: -384.725 where: short stacking energy: -144.918 Base-Backbone interact. energy: 1.366 local terms energy: -135.124816 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -494.821850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.821850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.896445 (E_RNA) where: Base-Base interactions energy: -359.787 where: short stacking energy: -129.133 Base-Backbone interact. energy: -0.245 local terms energy: -135.864588 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -478.154825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.204100 (E_RNA) where: Base-Base interactions energy: -355.286 where: short stacking energy: -124.321 Base-Backbone interact. energy: -1.418 local terms energy: -122.500657 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -383.301684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.301684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.247411 (E_RNA) where: Base-Base interactions energy: -296.137 where: short stacking energy: -107.608 Base-Backbone interact. energy: 1.949 local terms energy: -99.059728 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -603.039695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.039695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176229 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.030 local terms energy: -162.476501 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -593.348458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.348458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793508 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.001 local terms energy: -159.752188 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -580.903269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047768 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.002 local terms energy: -160.365456 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -539.986471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.986471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.445343 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.791 local terms energy: -141.958976 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -536.150433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.150433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730597 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -143.927 Base-Backbone interact. energy: 0.575 local terms energy: -139.428423 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -38.060 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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -518.721604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.721604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.310256 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -147.474 Base-Backbone interact. energy: 0.364 local terms energy: -124.353661 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -492.391591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.391591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.953111 (E_RNA) where: Base-Base interactions energy: -368.597 where: short stacking energy: -135.645 Base-Backbone interact. energy: 0.991 local terms energy: -128.347232 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 3.562 (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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -496.315485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.338589 (E_RNA) where: Base-Base interactions energy: -366.163 where: short stacking energy: -135.911 Base-Backbone interact. energy: 2.192 local terms energy: -136.950633 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -484.712189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.712189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.476573 (E_RNA) where: Base-Base interactions energy: -350.756 where: short stacking energy: -131.291 Base-Backbone interact. energy: -0.255 local terms energy: -137.465867 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -371.897878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.897878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.528633 (E_RNA) where: Base-Base interactions energy: -286.098 where: short stacking energy: -98.293 Base-Backbone interact. energy: -2.028 local terms energy: -96.402540 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 12.631 (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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -600.044198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.044198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256133 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -168.215 Base-Backbone interact. energy: 0.033 local terms energy: -170.349139 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -596.118358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189750 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.003 local terms energy: -158.881905 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -574.494364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767730 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.297 local terms energy: -147.267351 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.412 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -544.406278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.749533 (E_RNA) where: Base-Base interactions energy: -396.905 where: short stacking energy: -141.564 Base-Backbone interact. energy: -0.678 local terms energy: -148.166869 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -526.813794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.813794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.850275 (E_RNA) where: Base-Base interactions energy: -384.917 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.693 local terms energy: -142.239438 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -505.978453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.978453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.478770 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -133.979 Base-Backbone interact. energy: -1.298 local terms energy: -135.727500 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -518.663332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.663332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.561054 (E_RNA) where: Base-Base interactions energy: -376.249 where: short stacking energy: -128.320 Base-Backbone interact. energy: -1.696 local terms energy: -141.615223 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -503.072289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.072289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.495803 (E_RNA) where: Base-Base interactions energy: -373.843 where: short stacking energy: -132.920 Base-Backbone interact. energy: 3.123 local terms energy: -136.776558 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 4.424 (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: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -469.060292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.060292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.218464 (E_RNA) where: Base-Base interactions energy: -352.276 where: short stacking energy: -122.571 Base-Backbone interact. energy: -1.066 local terms energy: -116.876323 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -34.455 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -389.970285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.970285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.018720 (E_RNA) where: Base-Base interactions energy: -296.563 where: short stacking energy: -106.848 Base-Backbone interact. energy: 1.395 local terms energy: -109.851213 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 15.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -603.476255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.476255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783856 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.239 local terms energy: -163.064530 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -52.532 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -591.534686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.566438 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.124 local terms energy: -164.656269 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -581.197664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.197664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428127 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.132 local terms energy: -155.301420 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -45.792 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -549.217240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876825 (E_RNA) where: Base-Base interactions energy: -410.071 where: short stacking energy: -149.788 Base-Backbone interact. energy: -2.250 local terms energy: -137.555942 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -41.528 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -525.742668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.742668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.184117 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.545 local terms energy: -134.884030 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -517.428608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.428608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.361608 (E_RNA) where: Base-Base interactions energy: -386.291 where: short stacking energy: -142.602 Base-Backbone interact. energy: 1.281 local terms energy: -134.705577 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -508.672960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.672960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.534773 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -133.298 Base-Backbone interact. energy: 4.530 local terms energy: -141.574857 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -500.379933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.379933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.819993 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -134.100 Base-Backbone interact. energy: 0.748 local terms energy: -134.322081 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -481.102890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.523548 (E_RNA) where: Base-Base interactions energy: -359.078 where: short stacking energy: -127.684 Base-Backbone interact. energy: 1.539 local terms energy: -127.984062 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -386.801699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.801699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.802130 (E_RNA) where: Base-Base interactions energy: -290.418 where: short stacking energy: -109.519 Base-Backbone interact. energy: 2.724 local terms energy: -111.107360 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 12.000 (S_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: 384 Temperature: 0.900000 Total energy: -602.902521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.902521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959777 (E_RNA) where: Base-Base interactions energy: -443.656 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.254 local terms energy: -159.049612 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.281 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: 384 Temperature: 0.950000 Total energy: -590.150852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402997 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.005 local terms energy: -160.444056 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -578.113665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.113665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338996 (E_RNA) where: Base-Base interactions energy: -425.117 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.008 local terms energy: -153.214208 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -44.488 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -549.267327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.449204 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.102 local terms energy: -152.763526 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -536.511780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.511780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559943 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -148.710 Base-Backbone interact. energy: 0.914 local terms energy: -132.150352 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -512.146628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.146628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.495415 (E_RNA) where: Base-Base interactions energy: -374.161 where: short stacking energy: -135.353 Base-Backbone interact. energy: -0.287 local terms energy: -140.047558 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -511.744584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.744584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.086070 (E_RNA) where: Base-Base interactions energy: -375.989 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.854 local terms energy: -137.592588 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -496.179821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.179821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.205330 (E_RNA) where: Base-Base interactions energy: -357.097 where: short stacking energy: -127.314 Base-Backbone interact. energy: -0.439 local terms energy: -139.668979 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -487.921507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.921507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.981037 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -124.642 Base-Backbone interact. energy: 0.316 local terms energy: -127.741196 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -377.935405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.935405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.121406 (E_RNA) where: Base-Base interactions energy: -290.611 where: short stacking energy: -102.509 Base-Backbone interact. energy: 0.753 local terms energy: -97.263812 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 9.186 (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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -604.297001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.297001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.676828 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.291 local terms energy: -170.882726 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -582.622076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.094029 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.014 local terms energy: -151.242725 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.566 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: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -580.119421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.119421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.391270 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.041 local terms energy: -161.631741 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -541.884109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.884109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.324198 (E_RNA) where: Base-Base interactions energy: -394.421 where: short stacking energy: -144.609 Base-Backbone interact. energy: 0.004 local terms energy: -148.098511 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -539.754415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.754415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.102776 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -141.006 Base-Backbone interact. energy: 1.545 local terms energy: -149.834987 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -511.547887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.547887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.078517 (E_RNA) where: Base-Base interactions energy: -384.466 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.296 local terms energy: -130.896307 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -523.621554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.621554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.614501 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -139.520 Base-Backbone interact. energy: 8.293 local terms energy: -145.601184 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -488.994533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.994533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.381877 (E_RNA) where: Base-Base interactions energy: -367.927 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.196 local terms energy: -125.259559 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -492.198768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.198768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.923710 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.330 local terms energy: -125.297854 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -33.673 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -361.819049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.819049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.923658 (E_RNA) where: Base-Base interactions energy: -263.214 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.837 local terms energy: -106.873024 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -597.451265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.451265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990730 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.000 local terms energy: -167.426201 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.646 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -589.861646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.861646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149841 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.005 local terms energy: -150.034912 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -588.367035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.056653 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.001 local terms energy: -166.041794 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -46.943 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -550.536618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.536618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.926850 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.704 local terms energy: -140.258125 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 1.390 (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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -545.848452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.848452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.476766 (E_RNA) where: Base-Base interactions energy: -390.840 where: short stacking energy: -141.588 Base-Backbone interact. energy: -1.681 local terms energy: -153.956568 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -41.035 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: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -531.754777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.754777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.870111 (E_RNA) where: Base-Base interactions energy: -386.569 where: short stacking energy: -140.762 Base-Backbone interact. energy: -1.508 local terms energy: -144.891106 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -493.247351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.247351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253839 (E_RNA) where: Base-Base interactions energy: -375.755 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.646 local terms energy: -117.852628 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 1.006 (S_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: 386 Temperature: 1.250000 Total energy: -500.394681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.394681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.536074 (E_RNA) where: Base-Base interactions energy: -381.748 where: short stacking energy: -141.816 Base-Backbone interact. energy: -1.080 local terms energy: -119.469458 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -475.282645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.282645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.274428 (E_RNA) where: Base-Base interactions energy: -368.029 where: short stacking energy: -137.893 Base-Backbone interact. energy: 1.137 local terms energy: -111.382252 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 2.992 (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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -356.479367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.479367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.115404 (E_RNA) where: Base-Base interactions energy: -276.305 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.180 local terms energy: -92.629834 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 12.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -600.088818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.088818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.415056 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.002 local terms energy: -165.097720 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -598.680930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.233453 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.169 local terms energy: -166.975028 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.015 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: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -581.468572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.468572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.552763 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.166 local terms energy: -155.531878 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.430 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: 387 Temperature: 1.050000 Total energy: -552.204836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.388333 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -153.767 Base-Backbone interact. energy: -1.140 local terms energy: -143.670921 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -42.435 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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -545.479657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310384 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -150.006 Base-Backbone interact. energy: -1.125 local terms energy: -135.187871 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -40.216 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: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -509.996495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.996495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494810 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -139.254 Base-Backbone interact. energy: 2.971 local terms energy: -128.329845 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 1.498 (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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -502.346481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.346481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.945532 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -138.245 Base-Backbone interact. energy: 1.347 local terms energy: -123.480742 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -498.584028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.584028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.336184 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -136.344 Base-Backbone interact. energy: -1.420 local terms energy: -111.955026 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -485.605853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.605853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.773271 (E_RNA) where: Base-Base interactions energy: -370.452 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.242 local terms energy: -118.079789 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -374.551193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.551193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.713730 (E_RNA) where: Base-Base interactions energy: -284.728 where: short stacking energy: -107.582 Base-Backbone interact. energy: -0.973 local terms energy: -104.012157 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 15.163 (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: 388 Temperature: 0.900000 Total energy: -596.493686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.493686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028776 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.005 local terms energy: -158.161005 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.099 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: 388 Temperature: 0.950000 Total energy: -594.356873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312848 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.001 local terms energy: -163.221965 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -588.538098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295717 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.005 local terms energy: -155.569227 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -551.108034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433173 (E_RNA) where: Base-Base interactions energy: -405.847 where: short stacking energy: -145.023 Base-Backbone interact. energy: -0.691 local terms energy: -144.894681 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -40.806 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -532.045346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.045346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.396307 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -148.598 Base-Backbone interact. energy: 0.024 local terms energy: -133.510523 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -499.902737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.902737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.639251 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -136.406 Base-Backbone interact. energy: 2.903 local terms energy: -122.324091 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -40.687 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: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -520.462932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.462932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.189877 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -141.518 Base-Backbone interact. energy: 0.385 local terms energy: -133.517231 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -506.750044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.750044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.773654 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -132.139 Base-Backbone interact. energy: 1.530 local terms energy: -134.047970 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -468.097978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.097978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.598939 (E_RNA) where: Base-Base interactions energy: -347.514 where: short stacking energy: -131.456 Base-Backbone interact. energy: -0.042 local terms energy: -122.043307 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -36.986 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -407.388987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.388987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.024217 (E_RNA) where: Base-Base interactions energy: -296.690 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.102 local terms energy: -122.232183 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 11.635 (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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -603.818384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167378 (E_RNA) where: Base-Base interactions energy: -441.054 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.042 local terms energy: -163.070833 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.476 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: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -594.181505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636444 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.002 local terms energy: -162.024050 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -591.964013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.964013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196728 (E_RNA) where: Base-Base interactions energy: -428.811 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.000 local terms energy: -163.385904 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.106 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -541.553847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.553847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032352 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.565 local terms energy: -146.246494 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.479 (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: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -543.921316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.921316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463853 (E_RNA) where: Base-Base interactions energy: -407.198 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.493 local terms energy: -136.773011 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -39.526 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -537.057060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.057060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.753693 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -144.205 Base-Backbone interact. energy: 0.117 local terms energy: -132.951304 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -496.266707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.266707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.560739 (E_RNA) where: Base-Base interactions energy: -366.148 where: short stacking energy: -131.811 Base-Backbone interact. energy: -0.390 local terms energy: -131.021958 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -490.815115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.815115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.336572 (E_RNA) where: Base-Base interactions energy: -361.884 where: short stacking energy: -131.304 Base-Backbone interact. energy: 0.491 local terms energy: -130.944410 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -481.081403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.081403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.374410 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -125.094 Base-Backbone interact. energy: -1.164 local terms energy: -126.636238 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 6.293 (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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -447.508055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.508055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.248496 (E_RNA) where: Base-Base interactions energy: -330.582 where: short stacking energy: -112.101 Base-Backbone interact. energy: -0.003 local terms energy: -119.663729 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -604.489077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.489077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.767798 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.091 local terms energy: -168.435147 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -592.826991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.826991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.034782 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.000 local terms energy: -163.932691 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -590.392947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.037567 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.001 local terms energy: -165.054322 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -51.389 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -542.022149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.022149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.930927 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -152.498 Base-Backbone interact. energy: 2.393 local terms energy: -138.868814 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -40.896 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -545.506809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.232189 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.245 local terms energy: -141.030311 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -42.779 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -523.554629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.554629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.994869 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -141.258 Base-Backbone interact. energy: 0.154 local terms energy: -128.524119 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -519.742678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.742678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.408086 (E_RNA) where: Base-Base interactions energy: -387.253 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.272 local terms energy: -132.882839 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -506.725285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.725285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.735245 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.078 local terms energy: -134.045608 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -446.017130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.017130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.898707 (E_RNA) where: Base-Base interactions energy: -330.993 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.736 local terms energy: -116.169822 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -403.713753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.713753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.519880 (E_RNA) where: Base-Base interactions energy: -283.517 where: short stacking energy: -94.768 Base-Backbone interact. energy: 0.622 local terms energy: -126.625258 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 5.806 (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: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -598.009311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553899 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.169 local terms energy: -163.012704 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.558 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: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -591.780768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047429 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.014 local terms energy: -158.688831 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -49.167 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -587.390203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659091 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.361 local terms energy: -154.059645 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.890 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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -553.895013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.517145 (E_RNA) where: Base-Base interactions energy: -416.207 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.498 local terms energy: -137.811392 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -542.023317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.023317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030472 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -144.053 Base-Backbone interact. energy: 0.034 local terms energy: -137.755316 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -522.244811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.244811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.956810 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -141.971 Base-Backbone interact. energy: -1.385 local terms energy: -132.214834 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -509.800386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.800386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.902665 (E_RNA) where: Base-Base interactions energy: -373.456 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.410 local terms energy: -137.036917 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -503.973968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.973968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.375929 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -135.150 Base-Backbone interact. energy: 1.066 local terms energy: -139.372342 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -445.535460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.535460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.141199 (E_RNA) where: Base-Base interactions energy: -335.158 where: short stacking energy: -119.904 Base-Backbone interact. energy: 6.468 local terms energy: -119.452100 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -31.831 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -414.292837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.292837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.852842 (E_RNA) where: Base-Base interactions energy: -311.569 where: short stacking energy: -112.402 Base-Backbone interact. energy: -1.102 local terms energy: -108.181113 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.905509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.905509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125410 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.156 local terms energy: -175.239786 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -594.109589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.639065 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.123 local terms energy: -153.178078 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -586.802586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.802586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894910 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.400 local terms energy: -151.053619 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -49.908 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -542.264560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.264560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.204738 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -147.119 Base-Backbone interact. energy: -1.753 local terms energy: -144.685248 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -40.756 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: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -536.688047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.969482 (E_RNA) where: Base-Base interactions energy: -392.172 where: short stacking energy: -139.195 Base-Backbone interact. energy: -0.029 local terms energy: -144.768036 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -520.572257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.572257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.557855 (E_RNA) where: Base-Base interactions energy: -388.191 where: short stacking energy: -138.598 Base-Backbone interact. energy: 1.685 local terms energy: -135.051326 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -515.723845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.723845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.269397 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -137.686 Base-Backbone interact. energy: 1.519 local terms energy: -143.949140 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 2.546 (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: 392 Temperature: 1.250000 Total energy: -510.464676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.464676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.254294 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -134.794 Base-Backbone interact. energy: 3.964 local terms energy: -137.102910 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -39.648 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -467.197337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.197337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.157940 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -123.838 Base-Backbone interact. energy: 0.077 local terms energy: -128.498340 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 5.961 (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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -423.446265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.446265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.898140 (E_RNA) where: Base-Base interactions energy: -312.464 where: short stacking energy: -106.478 Base-Backbone interact. energy: -2.148 local terms energy: -114.286365 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 5.452 (S_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: 393 Temperature: 0.900000 Total energy: -598.688955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.688955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129098 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.002 local terms energy: -163.293335 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.023 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: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -598.317907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620803 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.004 local terms energy: -165.396061 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -580.955577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078599 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.244 local terms energy: -161.526248 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.259 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -546.421205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.421205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.578475 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.809 local terms energy: -143.835077 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -542.065364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.065364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.288649 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -145.870 Base-Backbone interact. energy: -1.453 local terms energy: -139.307748 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -38.815 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: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -519.501977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.501977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.821385 (E_RNA) where: Base-Base interactions energy: -386.419 where: short stacking energy: -141.289 Base-Backbone interact. energy: 0.385 local terms energy: -134.102697 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -520.271337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.271337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.575600 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -138.643 Base-Backbone interact. energy: 1.072 local terms energy: -139.524259 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -489.328914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.328914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.874308 (E_RNA) where: Base-Base interactions energy: -365.292 where: short stacking energy: -130.199 Base-Backbone interact. energy: 0.560 local terms energy: -129.143010 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -496.672145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.672145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.070496 (E_RNA) where: Base-Base interactions energy: -366.379 where: short stacking energy: -125.945 Base-Backbone interact. energy: -0.185 local terms energy: -130.507261 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -417.964061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.964061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.888063 (E_RNA) where: Base-Base interactions energy: -310.523 where: short stacking energy: -106.527 Base-Backbone interact. energy: 0.361 local terms energy: -114.726495 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -600.502562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661561 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.001 local terms energy: -161.754754 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -597.034389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.034389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514893 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.002 local terms energy: -169.288272 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -52.819 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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -578.812626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359450 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.000 local terms energy: -160.718728 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.889 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: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -547.524948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.524948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841226 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -146.335 Base-Backbone interact. energy: 1.525 local terms energy: -138.714300 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -527.673411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.673411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.849786 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -145.865 Base-Backbone interact. energy: 1.795 local terms energy: -144.282145 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 4.176 (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: 394 Temperature: 1.150000 Total energy: -520.511893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.511893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.231286 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -139.956 Base-Backbone interact. energy: 0.190 local terms energy: -133.073389 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -37.209 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -510.320187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.320187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.875462 (E_RNA) where: Base-Base interactions energy: -383.485 where: short stacking energy: -140.214 Base-Backbone interact. energy: 0.072 local terms energy: -130.462398 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 3.555 (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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -460.659127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.659127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.146969 (E_RNA) where: Base-Base interactions energy: -349.648 where: short stacking energy: -123.875 Base-Backbone interact. energy: -1.348 local terms energy: -111.150805 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -488.647579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.647579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.482147 (E_RNA) where: Base-Base interactions energy: -363.944 where: short stacking energy: -128.103 Base-Backbone interact. energy: 1.150 local terms energy: -126.687821 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -36.018 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -430.668646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.668646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.896701 (E_RNA) where: Base-Base interactions energy: -324.862 where: short stacking energy: -108.187 Base-Backbone interact. energy: 2.602 local terms energy: -112.637556 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -597.640833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.640833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.781348 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.001 local terms energy: -167.329079 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -584.139422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.139422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.196027 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.002 local terms energy: -156.033422 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -586.974804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.141760 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.228 local terms energy: -161.715047 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.937 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -550.149222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.833845 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -149.252 Base-Backbone interact. energy: -1.194 local terms energy: -150.833359 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -529.082836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.082836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.696319 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.970 local terms energy: -133.234142 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -529.188483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.188483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.963802 (E_RNA) where: Base-Base interactions energy: -393.541 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.836 local terms energy: -135.586189 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -503.559774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.559774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.967593 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.563 local terms energy: -132.194275 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -509.994238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.211615 (E_RNA) where: Base-Base interactions energy: -375.250 where: short stacking energy: -139.637 Base-Backbone interact. energy: 1.786 local terms energy: -139.747751 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -458.463326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.463326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.148123 (E_RNA) where: Base-Base interactions energy: -352.558 where: short stacking energy: -123.664 Base-Backbone interact. energy: 2.781 local terms energy: -113.371061 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -431.022245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.022245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.579607 (E_RNA) where: Base-Base interactions energy: -319.653 where: short stacking energy: -108.573 Base-Backbone interact. energy: 1.553 local terms energy: -115.479192 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -594.782387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.782387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997104 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.123 local terms energy: -158.791910 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -588.686171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776638 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -157.745 Base-Backbone interact. energy: 0.028 local terms energy: -158.520236 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -592.844507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.844507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.258153 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.000 local terms energy: -161.551688 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -50.978 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -557.607065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.607065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.965807 (E_RNA) where: Base-Base interactions energy: -415.302 where: short stacking energy: -150.866 Base-Backbone interact. energy: -1.264 local terms energy: -141.818442 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -536.425712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.425712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.139358 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -140.919 Base-Backbone interact. energy: 0.710 local terms energy: -139.330733 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -515.392077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.392077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.961196 (E_RNA) where: Base-Base interactions energy: -378.177 where: short stacking energy: -137.653 Base-Backbone interact. energy: 0.962 local terms energy: -139.746169 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.083 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: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -509.102519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.102519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.435836 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -139.137 Base-Backbone interact. energy: 1.050 local terms energy: -124.196353 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 2.333 (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: 396 Temperature: 1.250000 Total energy: -495.574817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.574817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.773301 (E_RNA) where: Base-Base interactions energy: -371.079 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.051 local terms energy: -126.643386 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -448.841241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.841241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.722417 (E_RNA) where: Base-Base interactions energy: -325.343 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.499 local terms energy: -125.879998 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -430.961680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.961680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.663337 (E_RNA) where: Base-Base interactions energy: -333.448 where: short stacking energy: -116.673 Base-Backbone interact. energy: 5.253 local terms energy: -110.468644 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -601.881782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015513 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.518 local terms energy: -163.786075 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.925 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -591.118707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338159 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.001 local terms energy: -154.178327 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -589.781941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.781941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865283 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.127 local terms energy: -149.948635 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -553.954935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.954935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.878897 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -151.640 Base-Backbone interact. energy: -1.121 local terms energy: -142.745974 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.924 (S_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: 397 Temperature: 1.100000 Total energy: -529.320832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.320832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.429095 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.714 local terms energy: -138.756512 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -516.228956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.228956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.265850 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -138.024 Base-Backbone interact. energy: -1.192 local terms energy: -133.422062 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -494.923331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.923331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.359306 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -136.830 Base-Backbone interact. energy: -0.300 local terms energy: -121.166769 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -507.489113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.489113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.609814 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -138.484 Base-Backbone interact. energy: 0.731 local terms energy: -129.895097 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -439.948326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.948326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.164730 (E_RNA) where: Base-Base interactions energy: -320.709 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.207 local terms energy: -126.248501 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -438.882901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.882901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.668956 (E_RNA) where: Base-Base interactions energy: -330.357 where: short stacking energy: -106.977 Base-Backbone interact. energy: 3.603 local terms energy: -114.915750 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -602.603818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.603818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959063 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.003 local terms energy: -161.613883 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -594.378140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.014012 (E_RNA) where: Base-Base interactions energy: -435.658 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.043 local terms energy: -159.313443 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -577.108478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.108478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337602 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.239 local terms energy: -153.393991 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -543.072842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.308542 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -143.587 Base-Backbone interact. energy: -1.570 local terms energy: -141.413374 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -521.129730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.129730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.849746 (E_RNA) where: Base-Base interactions energy: -386.925 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.078 local terms energy: -136.846348 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -519.772789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.772789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.323493 (E_RNA) where: Base-Base interactions energy: -392.567 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.197 local terms energy: -130.658372 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -508.836867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.836867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.078769 (E_RNA) where: Base-Base interactions energy: -372.419 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.044 local terms energy: -137.614978 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -36.664 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -484.890157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.890157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.352503 (E_RNA) where: Base-Base interactions energy: -366.094 where: short stacking energy: -131.233 Base-Backbone interact. energy: 1.307 local terms energy: -122.727185 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -448.205965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.205965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.145682 (E_RNA) where: Base-Base interactions energy: -341.585 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.148 local terms energy: -112.412953 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 5.940 (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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -420.305650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.305650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.645419 (E_RNA) where: Base-Base interactions energy: -312.976 where: short stacking energy: -111.546 Base-Backbone interact. energy: 7.677 local terms energy: -123.345709 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -598.964632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.964632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.350903 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.004 local terms energy: -166.624885 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.441 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -592.985354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333815 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.002 local terms energy: -154.605551 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.735 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -569.242733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437501 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.167 local terms energy: -146.774105 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -533.808375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.808375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.277226 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -132.282 Base-Backbone interact. energy: -1.225 local terms energy: -142.458877 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -41.592 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -528.266305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.425066 (E_RNA) where: Base-Base interactions energy: -376.789 where: short stacking energy: -140.412 Base-Backbone interact. energy: -1.209 local terms energy: -153.426415 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 3.159 (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: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -519.297679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.297679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.038837 (E_RNA) where: Base-Base interactions energy: -379.889 where: short stacking energy: -132.054 Base-Backbone interact. energy: 0.995 local terms energy: -141.144645 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -527.070464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.070464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.818888 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -143.780 Base-Backbone interact. energy: -1.115 local terms energy: -135.535083 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -37.843 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: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -505.610475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.610475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.341776 (E_RNA) where: Base-Base interactions energy: -381.414 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.482 local terms energy: -124.445533 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -38.309 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -475.800796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.800796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.539584 (E_RNA) where: Base-Base interactions energy: -362.991 where: short stacking energy: -130.418 Base-Backbone interact. energy: 0.186 local terms energy: -113.734042 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -422.581881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.581881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.875761 (E_RNA) where: Base-Base interactions energy: -318.943 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.168 local terms energy: -112.764204 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 9.294 (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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -597.947383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.947383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.964196 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.000 local terms energy: -159.221519 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.192 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -591.222696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.222696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573709 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.618 local terms energy: -154.297529 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -586.297679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.297679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606557 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.001 local terms energy: -159.538945 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.742 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: 400 Temperature: 1.050000 Total energy: -525.591126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.591126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.736119 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -135.522 Base-Backbone interact. energy: -1.400 local terms energy: -137.664314 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -534.238297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.238297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.154127 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -144.130 Base-Backbone interact. energy: -0.814 local terms energy: -142.448121 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -41.339 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -510.481845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.481845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.452149 (E_RNA) where: Base-Base interactions energy: -379.400 where: short stacking energy: -137.460 Base-Backbone interact. energy: 1.608 local terms energy: -133.660295 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -42.382 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -511.116111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.116111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.683696 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -140.586 Base-Backbone interact. energy: 1.865 local terms energy: -129.079964 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -492.983683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.983683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.456011 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.640 local terms energy: -124.148206 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 3.472 (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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -454.828777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.828777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.738409 (E_RNA) where: Base-Base interactions energy: -344.460 where: short stacking energy: -110.273 Base-Backbone interact. energy: 0.399 local terms energy: -113.676788 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -449.186169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.186169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.475107 (E_RNA) where: Base-Base interactions energy: -339.473 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.389 local terms energy: -111.613215 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -598.332096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.461846 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.294 local terms energy: -160.513556 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -587.870079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987572 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.001 local terms energy: -156.820862 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -586.488247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.488247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.827790 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.123 local terms energy: -157.987800 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -528.248631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.248631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.127593 (E_RNA) where: Base-Base interactions energy: -409.958 where: short stacking energy: -145.647 Base-Backbone interact. energy: 2.732 local terms energy: -124.241950 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -535.275661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.275661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.973345 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.119 local terms energy: -150.318945 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -38.153 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -530.770446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.770446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.960924 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -143.105 Base-Backbone interact. energy: 1.829 local terms energy: -144.802903 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -503.544766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.960147 (E_RNA) where: Base-Base interactions energy: -358.026 where: short stacking energy: -129.668 Base-Backbone interact. energy: 0.580 local terms energy: -146.513674 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -36.173 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -512.326017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.326017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.816204 (E_RNA) where: Base-Base interactions energy: -383.766 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.522 local terms energy: -128.527763 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -36.396 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: 401 Temperature: 1.300000 Total energy: -436.151507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.151507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.250479 (E_RNA) where: Base-Base interactions energy: -328.548 where: short stacking energy: -119.042 Base-Backbone interact. energy: 1.120 local terms energy: -113.822635 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 5.099 (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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -388.634753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.634753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.268924 (E_RNA) where: Base-Base interactions energy: -280.778 where: short stacking energy: -102.274 Base-Backbone interact. energy: -0.184 local terms energy: -117.400201 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -596.552085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042190 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.041 local terms energy: -169.667011 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -589.527591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716348 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.004 local terms energy: -160.108881 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -588.342058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.634276 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.286 local terms energy: -155.968387 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -541.114057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827821 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -151.736 Base-Backbone interact. energy: 0.588 local terms energy: -130.700602 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -536.382882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.958285 (E_RNA) where: Base-Base interactions energy: -393.452 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.883 local terms energy: -144.337356 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -525.729572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.729572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.926602 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.678 local terms energy: -135.278495 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 3.197 (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: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -506.985196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.985196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.572940 (E_RNA) where: Base-Base interactions energy: -377.346 where: short stacking energy: -137.803 Base-Backbone interact. energy: -1.944 local terms energy: -131.070362 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -496.835408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.835408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.940143 (E_RNA) where: Base-Base interactions energy: -372.287 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.632 local terms energy: -125.021915 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -436.572133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.572133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.814339 (E_RNA) where: Base-Base interactions energy: -319.250 where: short stacking energy: -113.090 Base-Backbone interact. energy: 1.302 local terms energy: -125.866302 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 7.242 (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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -410.554538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.554538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.564306 (E_RNA) where: Base-Base interactions energy: -305.064 where: short stacking energy: -114.480 Base-Backbone interact. energy: -1.069 local terms energy: -112.430884 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -594.577754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664025 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.002 local terms energy: -166.015033 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.684 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -592.672030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.672030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790436 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.001 local terms energy: -156.509734 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -587.350433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.350433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789574 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.006 local terms energy: -163.517282 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -539.584430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.584430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.324279 (E_RNA) where: Base-Base interactions energy: -389.640 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.807 local terms energy: -149.877712 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -534.495924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.868952 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -138.508 Base-Backbone interact. energy: 0.769 local terms energy: -140.345376 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -39.430 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -518.216966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.216966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.829646 (E_RNA) where: Base-Base interactions energy: -390.388 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.388 local terms energy: -128.053114 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -513.971391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.971391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.063691 (E_RNA) where: Base-Base interactions energy: -374.963 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.483 local terms energy: -141.106645 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -490.625097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.904494 (E_RNA) where: Base-Base interactions energy: -364.730 where: short stacking energy: -129.764 Base-Backbone interact. energy: -2.195 local terms energy: -124.980325 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -34.262 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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -461.128231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.128231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.687811 (E_RNA) where: Base-Base interactions energy: -346.964 where: short stacking energy: -130.119 Base-Backbone interact. energy: 0.431 local terms energy: -121.155376 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 6.560 (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: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -409.835915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.835915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.671800 (E_RNA) where: Base-Base interactions energy: -312.141 where: short stacking energy: -112.293 Base-Backbone interact. energy: -0.111 local terms energy: -106.738462 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -603.933518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.933518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.136017 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.042 local terms energy: -164.483867 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -595.572491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.572491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777983 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.000 local terms energy: -162.625021 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -587.604335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.604335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134544 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.164 local terms energy: -154.676037 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.017 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -524.813424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.813424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.056626 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.146 local terms energy: -145.205745 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -528.782894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.782894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.340461 (E_RNA) where: Base-Base interactions energy: -390.143 where: short stacking energy: -135.022 Base-Backbone interact. energy: -0.185 local terms energy: -139.012139 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -35.004 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -521.493589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.493589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.988647 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -149.749 Base-Backbone interact. energy: 0.066 local terms energy: -131.951424 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -503.227569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.227569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.656030 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -135.862 Base-Backbone interact. energy: 1.832 local terms energy: -129.809109 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -36.548 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: 404 Temperature: 1.250000 Total energy: -496.759986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.759986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040998 (E_RNA) where: Base-Base interactions energy: -359.437 where: short stacking energy: -130.378 Base-Backbone interact. energy: -1.166 local terms energy: -138.437695 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 2.281 (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: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -415.714477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.714477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.466636 (E_RNA) where: Base-Base interactions energy: -298.430 where: short stacking energy: -108.887 Base-Backbone interact. energy: 0.199 local terms energy: -128.235560 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 10.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -450.134459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.134459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.764916 (E_RNA) where: Base-Base interactions energy: -339.058 where: short stacking energy: -124.719 Base-Backbone interact. energy: -0.714 local terms energy: -114.993061 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -35.478 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: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -600.942469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.205544 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.004 local terms energy: -166.109139 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.227 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: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.092048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.092048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.539679 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.000 local terms energy: -165.144935 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.423 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: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -588.357299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.357299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785462 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.001 local terms energy: -165.452221 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -551.555388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.555388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139189 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -146.702 Base-Backbone interact. energy: 1.339 local terms energy: -148.096754 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -525.315162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.315162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.123390 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.686 local terms energy: -132.743292 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -520.696183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.696183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.238747 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -143.515 Base-Backbone interact. energy: 0.019 local terms energy: -128.524483 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -40.302 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -527.394297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.394297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.739201 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.201 local terms energy: -136.104101 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -491.700195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.700195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.751735 (E_RNA) where: Base-Base interactions energy: -362.146 where: short stacking energy: -134.015 Base-Backbone interact. energy: -0.037 local terms energy: -130.568639 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -420.254992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.254992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.403372 (E_RNA) where: Base-Base interactions energy: -316.268 where: short stacking energy: -113.468 Base-Backbone interact. energy: 0.349 local terms energy: -111.484052 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -459.177728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.177728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.035138 (E_RNA) where: Base-Base interactions energy: -338.582 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.240 local terms energy: -123.213398 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -608.664057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.664057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.820033 (E_RNA) where: Base-Base interactions energy: -440.468 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.003 local terms energy: -168.576690 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -597.406368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.406368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694042 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.000 local terms energy: -165.281483 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -586.825437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.825437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215956 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.002 local terms energy: -159.192030 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -52.092 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: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -549.804465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.804465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289151 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -152.938 Base-Backbone interact. energy: 0.198 local terms energy: -141.674440 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -41.295 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: 406 Temperature: 1.100000 Total energy: -523.037293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.037293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.580109 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.292 local terms energy: -126.820795 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -38.023 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -521.378087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.378087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.568559 (E_RNA) where: Base-Base interactions energy: -383.377 where: short stacking energy: -129.133 Base-Backbone interact. energy: 2.294 local terms energy: -140.560175 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -516.546819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.121129 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -138.781 Base-Backbone interact. energy: 0.734 local terms energy: -124.836327 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.574 (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: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -479.405733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.405733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.158206 (E_RNA) where: Base-Base interactions energy: -342.053 where: short stacking energy: -129.628 Base-Backbone interact. energy: -0.612 local terms energy: -140.450874 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -459.990140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.990140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.045333 (E_RNA) where: Base-Base interactions energy: -331.581 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.103 local terms energy: -132.361703 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -413.894759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.894759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.133391 (E_RNA) where: Base-Base interactions energy: -308.448 where: short stacking energy: -104.010 Base-Backbone interact. energy: 1.069 local terms energy: -110.754476 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -605.175570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.175570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.181150 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.001 local terms energy: -167.280450 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -595.943539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.943539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585268 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.123 local terms energy: -160.520403 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.076 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -597.562302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.562302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687518 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.005 local terms energy: -169.035847 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -51.837 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -540.253395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.807150 (E_RNA) where: Base-Base interactions energy: -390.594 where: short stacking energy: -144.203 Base-Backbone interact. energy: 1.162 local terms energy: -154.080705 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -528.349758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.349758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.537497 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -144.757 Base-Backbone interact. energy: -1.342 local terms energy: -130.865500 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -522.184299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.091281 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.290 local terms energy: -135.727359 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -517.957171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.957171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.134660 (E_RNA) where: Base-Base interactions energy: -380.264 where: short stacking energy: -135.633 Base-Backbone interact. energy: 2.011 local terms energy: -140.882015 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -497.406213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.406213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.983402 (E_RNA) where: Base-Base interactions energy: -365.437 where: short stacking energy: -132.440 Base-Backbone interact. energy: 1.614 local terms energy: -139.160976 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -460.797637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.797637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.333487 (E_RNA) where: Base-Base interactions energy: -339.471 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.314 local terms energy: -127.708078 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -442.482921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.482921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.715000 (E_RNA) where: Base-Base interactions energy: -325.063 where: short stacking energy: -121.375 Base-Backbone interact. energy: 3.398 local terms energy: -129.049862 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.722506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.722506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025520 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.001 local terms energy: -167.801576 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.700 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -601.268578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.268578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391289 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.240 local terms energy: -168.390596 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -584.593656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.110310 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.590 local terms energy: -156.046351 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -48.568 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -544.276612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.276612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.335065 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -147.421 Base-Backbone interact. energy: 3.159 local terms energy: -143.518465 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -531.774850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.774850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.890695 (E_RNA) where: Base-Base interactions energy: -382.283 where: short stacking energy: -149.907 Base-Backbone interact. energy: 0.932 local terms energy: -151.540024 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -520.380575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.380575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.127320 (E_RNA) where: Base-Base interactions energy: -386.246 where: short stacking energy: -146.047 Base-Backbone interact. energy: 1.675 local terms energy: -136.556238 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -505.915106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.915106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604907 (E_RNA) where: Base-Base interactions energy: -375.964 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.183 local terms energy: -132.457779 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 2.690 (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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -507.907663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.907663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.780612 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -135.802 Base-Backbone interact. energy: 1.712 local terms energy: -131.975247 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -468.279381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.279381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.527291 (E_RNA) where: Base-Base interactions energy: -335.175 where: short stacking energy: -114.069 Base-Backbone interact. energy: 0.898 local terms energy: -137.250129 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -436.216711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.216711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.671059 (E_RNA) where: Base-Base interactions energy: -332.912 where: short stacking energy: -117.265 Base-Backbone interact. energy: 1.893 local terms energy: -106.651304 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -8.327 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -605.612775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.612775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.794219 (E_RNA) where: Base-Base interactions energy: -438.696 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.041 local terms energy: -167.057705 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.977 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -593.503698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.503698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869911 (E_RNA) where: Base-Base interactions energy: -425.960 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.280 local terms energy: -167.629818 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -49.803 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -591.902089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.307324 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.003 local terms energy: -156.869533 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -548.959915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.363061 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -146.334 Base-Backbone interact. energy: 0.560 local terms energy: -151.245705 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -522.324634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.324634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.264542 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -137.649 Base-Backbone interact. energy: 1.647 local terms energy: -146.517557 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 1.940 (S_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: 409 Temperature: 1.150000 Total energy: -530.947771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.947771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.758879 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.300 local terms energy: -139.904634 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.499 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: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -517.279057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.279057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.737896 (E_RNA) where: Base-Base interactions energy: -386.053 where: short stacking energy: -140.402 Base-Backbone interact. energy: -0.730 local terms energy: -130.955173 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -38.576 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: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -515.508416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.508416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.059569 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -137.601 Base-Backbone interact. energy: -1.340 local terms energy: -128.081987 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -478.035750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.035750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.647163 (E_RNA) where: Base-Base interactions energy: -344.988 where: short stacking energy: -129.376 Base-Backbone interact. energy: 0.404 local terms energy: -135.420650 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -426.336803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.336803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.594957 (E_RNA) where: Base-Base interactions energy: -318.248 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.328 local terms energy: -113.019378 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -603.753582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.753582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903360 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.041 local terms energy: -168.900679 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -49.543 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -595.434616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639923 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.001 local terms energy: -156.773877 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.792 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: 410 Temperature: 1.000000 Total energy: -593.299860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460376 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.003 local terms energy: -164.392296 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -542.615061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.042127 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -141.313 Base-Backbone interact. energy: 2.567 local terms energy: -142.340458 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -526.687254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.687254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.519597 (E_RNA) where: Base-Base interactions energy: -390.311 where: short stacking energy: -146.032 Base-Backbone interact. energy: -1.522 local terms energy: -138.687055 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -529.167059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.167059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.052555 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -140.157 Base-Backbone interact. energy: 3.335 local terms energy: -142.034342 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -39.813 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -536.566043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.100187 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -138.037 Base-Backbone interact. energy: -0.301 local terms energy: -144.009350 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -504.563396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.563396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.702467 (E_RNA) where: Base-Base interactions energy: -373.732 where: short stacking energy: -141.903 Base-Backbone interact. energy: -1.620 local terms energy: -131.350936 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -472.997976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.997976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.709643 (E_RNA) where: Base-Base interactions energy: -364.393 where: short stacking energy: -126.550 Base-Backbone interact. energy: 0.286 local terms energy: -109.602246 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -37.198 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -439.707636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.707636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.254789 (E_RNA) where: Base-Base interactions energy: -340.868 where: short stacking energy: -117.140 Base-Backbone interact. energy: 0.053 local terms energy: -102.439069 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 3.547 (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: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -605.340868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.340868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.624468 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.239 local terms energy: -165.384127 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -585.050495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.512271 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.000 local terms energy: -160.099623 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -48.870 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -582.589570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.937130 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.014 local terms energy: -153.208585 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -52.841 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -545.412482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729192 (E_RNA) where: Base-Base interactions energy: -402.522 where: short stacking energy: -145.435 Base-Backbone interact. energy: -1.332 local terms energy: -141.875648 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -530.014766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.014766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028107 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.272 local terms energy: -147.343190 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -524.033981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.033981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.844931 (E_RNA) where: Base-Base interactions energy: -388.317 where: short stacking energy: -147.035 Base-Backbone interact. energy: 0.374 local terms energy: -136.902419 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -39.229 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -507.366186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.366186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.782239 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -142.190 Base-Backbone interact. energy: 0.632 local terms energy: -121.207204 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -474.678224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.678224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.534868 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -120.087 Base-Backbone interact. energy: 2.411 local terms energy: -117.219775 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -33.530 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -477.080695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.080695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.383969 (E_RNA) where: Base-Base interactions energy: -359.743 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.583 local terms energy: -118.057431 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 1.303 (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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -465.962898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.962898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.338301 (E_RNA) where: Base-Base interactions energy: -346.949 where: short stacking energy: -129.085 Base-Backbone interact. energy: -0.448 local terms energy: -119.941065 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 1.375 (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: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -602.782030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.782030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.092812 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.001 local terms energy: -170.101550 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.873 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -597.746113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.746113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.039792 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.002 local terms energy: -164.827222 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -588.464735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688478 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.001 local terms energy: -154.216294 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -544.378648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.378648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634396 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -145.350 Base-Backbone interact. energy: -1.695 local terms energy: -147.997236 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -43.213 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -538.694521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.694521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.769812 (E_RNA) where: Base-Base interactions energy: -405.391 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.112 local terms energy: -134.266134 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -535.893817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.893817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.426825 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -141.284 Base-Backbone interact. energy: 2.493 local terms energy: -142.744878 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -512.608444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.608444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.431330 (E_RNA) where: Base-Base interactions energy: -382.835 where: short stacking energy: -133.696 Base-Backbone interact. energy: 0.746 local terms energy: -131.342749 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -37.607 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -473.767066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.767066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.458024 (E_RNA) where: Base-Base interactions energy: -351.298 where: short stacking energy: -128.914 Base-Backbone interact. energy: -0.389 local terms energy: -125.826678 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -501.492022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.492022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.429206 (E_RNA) where: Base-Base interactions energy: -366.498 where: short stacking energy: -131.697 Base-Backbone interact. energy: -1.233 local terms energy: -136.698322 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -479.571276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.571276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.205328 (E_RNA) where: Base-Base interactions energy: -356.973 where: short stacking energy: -125.821 Base-Backbone interact. energy: 0.413 local terms energy: -127.645721 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -594.769487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.769487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126270 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.001 local terms energy: -152.727374 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.279 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: 413 Temperature: 0.950000 Total energy: -585.581113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.014329 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.002 local terms energy: -154.724184 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -589.246766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.246766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.399747 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.004 local terms energy: -162.142987 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.703 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -547.276308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.163382 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -147.025 Base-Backbone interact. energy: 0.161 local terms energy: -143.456187 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -39.239 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: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -536.663956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.761673 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -142.594 Base-Backbone interact. energy: 0.844 local terms energy: -132.197578 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -530.359020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.359020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.777950 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -152.313 Base-Backbone interact. energy: 1.550 local terms energy: -145.147162 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -499.091057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.091057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.186769 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -128.605 Base-Backbone interact. energy: 4.263 local terms energy: -126.083920 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -497.707852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.707852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.460171 (E_RNA) where: Base-Base interactions energy: -377.870 where: short stacking energy: -142.702 Base-Backbone interact. energy: 2.864 local terms energy: -124.815745 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -458.694634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.694634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.586833 (E_RNA) where: Base-Base interactions energy: -330.305 where: short stacking energy: -125.137 Base-Backbone interact. energy: 0.562 local terms energy: -131.847191 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -478.250750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.250750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.443994 (E_RNA) where: Base-Base interactions energy: -357.373 where: short stacking energy: -122.086 Base-Backbone interact. energy: -0.118 local terms energy: -121.952962 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -599.283696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.283696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441001 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.008 local terms energy: -166.986682 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.386 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -593.130646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.130646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330366 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.126 local terms energy: -154.168450 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -586.600305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.807669 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.003 local terms energy: -165.518396 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -542.890328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.890328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.392849 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.988 local terms energy: -150.427904 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -545.586871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.586871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049552 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -149.428 Base-Backbone interact. energy: -1.933 local terms energy: -142.817606 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -523.393910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.393910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.403579 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -138.354 Base-Backbone interact. energy: 1.477 local terms energy: -139.835314 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -520.007853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.007853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.701362 (E_RNA) where: Base-Base interactions energy: -384.906 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.146 local terms energy: -136.361921 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -502.187798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.187798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.644955 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -130.292 Base-Backbone interact. energy: 0.468 local terms energy: -135.007803 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -476.083458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.083458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.898556 (E_RNA) where: Base-Base interactions energy: -357.805 where: short stacking energy: -124.425 Base-Backbone interact. energy: 0.312 local terms energy: -121.405860 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -465.234439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.234439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.457612 (E_RNA) where: Base-Base interactions energy: -343.219 where: short stacking energy: -120.876 Base-Backbone interact. energy: 0.377 local terms energy: -125.147467 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -596.370323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.370323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899528 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.003 local terms energy: -165.831313 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -51.167 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -593.096647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194597 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.123 local terms energy: -151.907412 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.098 (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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -592.328972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.838344 (E_RNA) where: Base-Base interactions energy: -428.416 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.003 local terms energy: -164.975235 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -549.202195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.202195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.382686 (E_RNA) where: Base-Base interactions energy: -406.152 where: short stacking energy: -145.857 Base-Backbone interact. energy: 0.741 local terms energy: -144.544934 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -540.397907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.710765 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -141.361 Base-Backbone interact. energy: -1.061 local terms energy: -138.397288 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -515.295765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.295765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.473547 (E_RNA) where: Base-Base interactions energy: -383.171 where: short stacking energy: -139.381 Base-Backbone interact. energy: -1.068 local terms energy: -137.524860 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -517.399742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.901021 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.195 local terms energy: -127.702066 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -511.202014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.202014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.114861 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -145.129 Base-Backbone interact. energy: 0.273 local terms energy: -137.716785 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -482.999173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.999173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.228288 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -137.688 Base-Backbone interact. energy: 0.691 local terms energy: -124.047771 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -462.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.354359 (E_RNA) where: Base-Base interactions energy: -334.246 where: short stacking energy: -124.667 Base-Backbone interact. energy: 2.747 local terms energy: -137.855128 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -601.534771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.534771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738943 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.214 local terms energy: -166.799355 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -595.961823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.961823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.191873 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.003 local terms energy: -168.972325 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -51.042 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -594.663490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.663490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972153 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.001 local terms energy: -165.730316 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -49.789 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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -537.059282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521597 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -147.253 Base-Backbone interact. energy: -2.607 local terms energy: -135.293328 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -545.217849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.217849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.724078 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -148.001 Base-Backbone interact. energy: 2.040 local terms energy: -144.156627 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.506 (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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -526.964065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.964065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.460769 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -136.493 Base-Backbone interact. energy: 4.487 local terms energy: -150.319105 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 1.497 (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: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -512.943320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.943320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.462210 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.743 local terms energy: -122.174595 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -34.757 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -490.919101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.919101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.656939 (E_RNA) where: Base-Base interactions energy: -360.474 where: short stacking energy: -125.650 Base-Backbone interact. energy: 0.872 local terms energy: -134.297324 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -485.311439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.335527 (E_RNA) where: Base-Base interactions energy: -366.915 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.006 local terms energy: -120.414445 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -493.516596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.516596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.057263 (E_RNA) where: Base-Base interactions energy: -359.483 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.327 local terms energy: -135.246956 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -597.084814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.171794 (E_RNA) where: Base-Base interactions energy: -440.193 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.044 local terms energy: -156.934431 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -592.190939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426005 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.001 local terms energy: -163.959052 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.382 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: 417 Temperature: 1.000000 Total energy: -580.212259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488158 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.001 local terms energy: -157.214591 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -539.397131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.397131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612260 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -145.865 Base-Backbone interact. energy: 0.834 local terms energy: -134.601900 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -534.512688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.512688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.975351 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -137.900 Base-Backbone interact. energy: -1.471 local terms energy: -143.442405 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -519.519448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.519448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.536938 (E_RNA) where: Base-Base interactions energy: -390.737 where: short stacking energy: -130.714 Base-Backbone interact. energy: 0.234 local terms energy: -133.033348 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -39.421 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -509.764125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.764125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.377853 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -140.663 Base-Backbone interact. energy: 1.493 local terms energy: -131.520600 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.614 (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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -497.101382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.101382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.024749 (E_RNA) where: Base-Base interactions energy: -374.029 where: short stacking energy: -143.976 Base-Backbone interact. energy: 1.590 local terms energy: -125.585949 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -41.633 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -478.787197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.787197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.313535 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -142.124 Base-Backbone interact. energy: 6.263 local terms energy: -127.361481 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -489.526103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.526103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777176 (E_RNA) where: Base-Base interactions energy: -367.361 where: short stacking energy: -140.423 Base-Backbone interact. energy: 1.745 local terms energy: -126.161625 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -606.551898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.551898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.869835 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.000 local terms energy: -170.710900 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -599.360108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.360108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604836 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.002 local terms energy: -164.813603 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -51.169 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -584.571875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790925 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.163 local terms energy: -156.906632 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -535.515003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.515003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.781564 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -147.115 Base-Backbone interact. energy: 0.157 local terms energy: -138.673344 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -524.368918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.368918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.650366 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.937 local terms energy: -143.807313 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.281 (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: 418 Temperature: 1.150000 Total energy: -528.556829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.556829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.749586 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.893 local terms energy: -136.513801 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -495.627238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.627238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.861778 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -141.106 Base-Backbone interact. energy: 1.037 local terms energy: -128.808128 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -40.958 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -510.438551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.438551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.485136 (E_RNA) where: Base-Base interactions energy: -378.530 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.297 local terms energy: -132.759712 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -483.263821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.263821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.496491 (E_RNA) where: Base-Base interactions energy: -363.604 where: short stacking energy: -126.538 Base-Backbone interact. energy: 6.238 local terms energy: -127.131313 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -483.649162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.649162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.895103 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -128.970 Base-Backbone interact. energy: 0.220 local terms energy: -124.029695 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -605.738454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.738454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.993770 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.122 local terms energy: -169.272614 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.284 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: 419 Temperature: 0.950000 Total energy: -592.574619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.574619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787404 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.303 local terms energy: -154.946291 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -570.472373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.721808 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.001 local terms energy: -153.007636 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -542.543571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.543571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.827647 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -153.516 Base-Backbone interact. energy: 3.876 local terms energy: -135.342418 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -41.902 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: 419 Temperature: 1.100000 Total energy: -534.752595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.752595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.602592 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.079 local terms energy: -143.541143 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -512.429927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.429927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.717252 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -136.105 Base-Backbone interact. energy: 2.576 local terms energy: -146.188817 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -506.689999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.689999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.005208 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -140.431 Base-Backbone interact. energy: 0.767 local terms energy: -126.509187 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -502.466963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.466963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.965207 (E_RNA) where: Base-Base interactions energy: -375.727 where: short stacking energy: -138.749 Base-Backbone interact. energy: 0.581 local terms energy: -130.818624 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 3.498 (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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -517.775889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.775889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.139289 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -144.492 Base-Backbone interact. energy: -1.567 local terms energy: -128.803798 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -477.991343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.953105 (E_RNA) where: Base-Base interactions energy: -365.602 where: short stacking energy: -135.589 Base-Backbone interact. energy: -0.906 local terms energy: -113.445213 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 1.962 (S_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: 420 Temperature: 0.900000 Total energy: -601.946789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.946789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129549 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.122 local terms energy: -169.191802 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -587.582526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.582526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023137 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.000 local terms energy: -158.769340 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -530.651846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.651846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.571191 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -143.973 Base-Backbone interact. energy: 0.478 local terms energy: -136.763012 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -38.098 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -573.787586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130890 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.042 local terms energy: -153.992149 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -533.623254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.623254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.416790 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -143.268 Base-Backbone interact. energy: 2.093 local terms energy: -138.909126 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -512.781865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.781865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.780216 (E_RNA) where: Base-Base interactions energy: -376.742 where: short stacking energy: -139.981 Base-Backbone interact. energy: 0.016 local terms energy: -138.223058 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -506.711530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.711530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.541111 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.458 local terms energy: -123.011084 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -38.903 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -480.278643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.278643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.934397 (E_RNA) where: Base-Base interactions energy: -362.096 where: short stacking energy: -125.588 Base-Backbone interact. energy: -0.184 local terms energy: -120.655298 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 2.656 (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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -485.777913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.982941 (E_RNA) where: Base-Base interactions energy: -358.145 where: short stacking energy: -132.405 Base-Backbone interact. energy: -0.728 local terms energy: -132.109688 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -469.903166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.903166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.716788 (E_RNA) where: Base-Base interactions energy: -365.040 where: short stacking energy: -133.086 Base-Backbone interact. energy: 0.437 local terms energy: -106.113300 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -604.043258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.043258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.210717 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.001 local terms energy: -164.515044 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -593.272830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.450041 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.001 local terms energy: -161.684009 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -48.718 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: 421 Temperature: 1.000000 Total energy: -544.829908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.829908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.059920 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -149.815 Base-Backbone interact. energy: 1.696 local terms energy: -129.449421 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.230 (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: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -579.178509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361216 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.004 local terms energy: -153.383449 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -524.876877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.876877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.854039 (E_RNA) where: Base-Base interactions energy: -380.451 where: short stacking energy: -134.084 Base-Backbone interact. energy: -2.162 local terms energy: -143.241907 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -528.685630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.685630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.193075 (E_RNA) where: Base-Base interactions energy: -382.636 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.449 local terms energy: -146.421293 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.507 (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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -511.665321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.665321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.637143 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -132.166 Base-Backbone interact. energy: -1.688 local terms energy: -134.409004 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -514.322884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.322884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.686628 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -135.703 Base-Backbone interact. energy: -1.215 local terms energy: -132.345395 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -471.559495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.559495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.795005 (E_RNA) where: Base-Base interactions energy: -359.068 where: short stacking energy: -129.990 Base-Backbone interact. energy: 5.891 local terms energy: -119.617816 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -38.224 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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -487.961916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.961916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.666319 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -134.053 Base-Backbone interact. energy: 1.726 local terms energy: -117.123744 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -598.380487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.483870 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.000 local terms energy: -164.559050 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -590.073133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211213 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.011 local terms energy: -159.858476 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -588.477148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.477148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.765395 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.001 local terms energy: -167.987407 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -544.092935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.033224 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -143.707 Base-Backbone interact. energy: 1.667 local terms energy: -145.102572 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -38.616 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -523.584467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.584467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.291514 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -146.579 Base-Backbone interact. energy: -1.222 local terms energy: -126.628814 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -522.751486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.751486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.406179 (E_RNA) where: Base-Base interactions energy: -385.942 where: short stacking energy: -140.763 Base-Backbone interact. energy: -1.012 local terms energy: -140.084740 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -503.547249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.547249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931817 (E_RNA) where: Base-Base interactions energy: -379.517 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.914 local terms energy: -124.500970 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 1.385 (S_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: 422 Temperature: 1.250000 Total energy: -505.885104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.885104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.469930 (E_RNA) where: Base-Base interactions energy: -363.790 where: short stacking energy: -129.730 Base-Backbone interact. energy: 0.724 local terms energy: -145.804536 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -491.209479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.209479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.685099 (E_RNA) where: Base-Base interactions energy: -370.993 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.539 local terms energy: -123.074107 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 2.476 (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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -468.683212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.683212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.251378 (E_RNA) where: Base-Base interactions energy: -346.445 where: short stacking energy: -126.661 Base-Backbone interact. energy: 0.947 local terms energy: -127.753455 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 4.568 (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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -600.220550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.220550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369682 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.002 local terms energy: -172.087379 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.409 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -589.536975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758200 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.239 local terms energy: -154.499767 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -584.170767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465951 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.002 local terms energy: -158.461643 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.537 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: 423 Temperature: 1.050000 Total energy: -536.084596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.572300 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -149.632 Base-Backbone interact. energy: -1.410 local terms energy: -140.173420 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 2.488 (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: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -528.848870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.848870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.336545 (E_RNA) where: Base-Base interactions energy: -387.707 where: short stacking energy: -145.679 Base-Backbone interact. energy: -1.816 local terms energy: -141.813454 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 2.488 (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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -518.883463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.883463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.035264 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -138.774 Base-Backbone interact. energy: -2.340 local terms energy: -141.481312 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -471.866372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.866372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.753861 (E_RNA) where: Base-Base interactions energy: -352.664 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.341 local terms energy: -121.748952 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -493.951162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.951162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.939157 (E_RNA) where: Base-Base interactions energy: -362.639 where: short stacking energy: -133.135 Base-Backbone interact. energy: -1.499 local terms energy: -137.692293 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -487.444837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.444837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.262573 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -131.290 Base-Backbone interact. energy: 1.318 local terms energy: -122.280883 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -488.742216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.742216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.375019 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -131.412 Base-Backbone interact. energy: -2.126 local terms energy: -114.655585 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -605.937398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.937398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443455 (E_RNA) where: Base-Base interactions energy: -437.972 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.290 local terms energy: -168.182155 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -596.526194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.526194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875677 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.016 local terms energy: -168.578018 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -52.105 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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -576.274953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.673994 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.009 local terms energy: -148.867686 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.300 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: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -536.152578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.152578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268612 (E_RNA) where: Base-Base interactions energy: -391.581 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.099 local terms energy: -145.588097 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -538.303960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.194195 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -137.484 Base-Backbone interact. energy: -0.941 local terms energy: -150.376555 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -38.524 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -530.952485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.952485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.490489 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -142.052 Base-Backbone interact. energy: 2.425 local terms energy: -139.206114 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -493.061401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.061401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.650045 (E_RNA) where: Base-Base interactions energy: -366.764 where: short stacking energy: -130.241 Base-Backbone interact. energy: 0.066 local terms energy: -129.951149 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -477.280245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.280245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.024908 (E_RNA) where: Base-Base interactions energy: -361.161 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.123 local terms energy: -120.703122 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -495.294532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.294532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.864488 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -130.425 Base-Backbone interact. energy: -0.239 local terms energy: -127.026900 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -477.974208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.974208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.022065 (E_RNA) where: Base-Base interactions energy: -379.966 where: short stacking energy: -132.131 Base-Backbone interact. energy: 1.873 local terms energy: -100.929061 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -595.566511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723615 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.710 local terms energy: -161.708446 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.737 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: 425 Temperature: 0.950000 Total energy: -600.370155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.370155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570164 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.001 local terms energy: -167.336385 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.684 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -587.012855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522835 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.159 local terms energy: -167.783303 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -539.168479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.168479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.406187 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -141.305 Base-Backbone interact. energy: 3.172 local terms energy: -144.722191 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -41.421 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -535.125920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.125920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428753 (E_RNA) where: Base-Base interactions energy: -385.615 where: short stacking energy: -138.756 Base-Backbone interact. energy: -0.173 local terms energy: -150.640406 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -528.475760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.475760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.374577 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -139.879 Base-Backbone interact. energy: -1.664 local terms energy: -135.980581 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -513.065991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.065991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.284963 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -139.474 Base-Backbone interact. energy: -0.207 local terms energy: -126.521687 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -482.331575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.331575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.276680 (E_RNA) where: Base-Base interactions energy: -362.880 where: short stacking energy: -124.622 Base-Backbone interact. energy: 0.895 local terms energy: -122.291720 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -466.840660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.840660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.294738 (E_RNA) where: Base-Base interactions energy: -348.498 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.534 local terms energy: -121.263443 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 3.454 (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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -492.842138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.842138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.769601 (E_RNA) where: Base-Base interactions energy: -362.811 where: short stacking energy: -142.191 Base-Backbone interact. energy: 1.098 local terms energy: -133.056885 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -592.178221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.575704 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.156 local terms energy: -160.612666 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.565 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -592.249581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.249581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.343532 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.000 local terms energy: -165.826189 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -583.503301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792446 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.005 local terms energy: -154.666636 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -540.766630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.766630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493476 (E_RNA) where: Base-Base interactions energy: -397.697 where: short stacking energy: -142.828 Base-Backbone interact. energy: 1.401 local terms energy: -145.353388 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -540.806051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201286 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -152.627 Base-Backbone interact. energy: 2.351 local terms energy: -139.960323 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -40.560 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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -527.044254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.044254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.828823 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -135.340 Base-Backbone interact. energy: -1.129 local terms energy: -149.084676 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -508.231629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.231629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.186790 (E_RNA) where: Base-Base interactions energy: -388.831 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.175 local terms energy: -123.475890 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -476.570111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.570111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.280746 (E_RNA) where: Base-Base interactions energy: -350.411 where: short stacking energy: -130.513 Base-Backbone interact. energy: 0.762 local terms energy: -133.631860 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 6.711 (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: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -505.781463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.781463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.863408 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.151 local terms energy: -108.814715 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -37.562 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: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -457.951433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.951433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.091031 (E_RNA) where: Base-Base interactions energy: -345.240 where: short stacking energy: -129.055 Base-Backbone interact. energy: 2.548 local terms energy: -119.399924 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -600.943736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686642 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.289 local terms energy: -169.795503 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -51.958 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -590.687451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028947 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.001 local terms energy: -163.785704 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -51.768 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: 427 Temperature: 1.000000 Total energy: -588.120724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.832713 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.003 local terms energy: -159.600496 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -47.170 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: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -543.877409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.877409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.231109 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -148.813 Base-Backbone interact. energy: 4.502 local terms energy: -142.831639 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -526.763503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.209153 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -143.177 Base-Backbone interact. energy: 0.250 local terms energy: -133.449809 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -495.966023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.966023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.838378 (E_RNA) where: Base-Base interactions energy: -371.658 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.383 local terms energy: -128.347940 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -520.529624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.529624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.333535 (E_RNA) where: Base-Base interactions energy: -385.638 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.219 local terms energy: -135.476747 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -504.164356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.164356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.903077 (E_RNA) where: Base-Base interactions energy: -384.964 where: short stacking energy: -138.949 Base-Backbone interact. energy: 1.257 local terms energy: -121.196120 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -484.364137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.364137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.051021 (E_RNA) where: Base-Base interactions energy: -366.387 where: short stacking energy: -135.105 Base-Backbone interact. energy: -0.332 local terms energy: -120.331410 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -470.013958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.013958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.892192 (E_RNA) where: Base-Base interactions energy: -339.912 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.707 local terms energy: -130.272422 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -32.626 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -599.083548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.083548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.402080 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.001 local terms energy: -165.107366 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -588.766706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.766706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.901658 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -160.960 Base-Backbone interact. energy: 0.153 local terms energy: -157.228786 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.359 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: 428 Temperature: 1.000000 Total energy: -588.155824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.155824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480914 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.246 local terms energy: -166.857400 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -546.993249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.993249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020580 (E_RNA) where: Base-Base interactions energy: -402.665 where: short stacking energy: -143.088 Base-Backbone interact. energy: 1.780 local terms energy: -147.135627 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -538.170371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.170371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342492 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.117 local terms energy: -142.519514 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -508.046860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.046860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.362916 (E_RNA) where: Base-Base interactions energy: -377.975 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.749 local terms energy: -130.638805 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -514.413217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.413217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000225 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -140.357 Base-Backbone interact. energy: 3.546 local terms energy: -132.826218 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -513.337868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.337868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245320 (E_RNA) where: Base-Base interactions energy: -379.793 where: short stacking energy: -138.343 Base-Backbone interact. energy: -1.346 local terms energy: -134.105834 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 1.907 (S_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: 428 Temperature: 1.300000 Total energy: -479.002093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.002093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.058968 (E_RNA) where: Base-Base interactions energy: -355.734 where: short stacking energy: -125.329 Base-Backbone interact. energy: -1.026 local terms energy: -128.299046 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 6.057 (S_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: 428 Temperature: 1.350000 Total energy: -476.519593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.519593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.491504 (E_RNA) where: Base-Base interactions energy: -357.427 where: short stacking energy: -126.751 Base-Backbone interact. energy: -0.880 local terms energy: -119.184276 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -36.538 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -603.286884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.286884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670463 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.002 local terms energy: -166.728546 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -51.377 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -592.831436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491970 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.002 local terms energy: -162.011716 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -48.531 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: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -591.808049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.808049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151330 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.001 local terms energy: -158.814201 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -553.232869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.983359 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -151.049 Base-Backbone interact. energy: 1.381 local terms energy: -151.575215 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -40.909 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -528.914089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.914089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561634 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -143.063 Base-Backbone interact. energy: -1.000 local terms energy: -140.942934 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.648 (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: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -536.997620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.997620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.032459 (E_RNA) where: Base-Base interactions energy: -386.074 where: short stacking energy: -141.088 Base-Backbone interact. energy: -2.110 local terms energy: -150.849084 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -518.872371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.872371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.245737 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.908 local terms energy: -124.382327 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 1.373 (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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -513.731683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.731683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.404758 (E_RNA) where: Base-Base interactions energy: -381.905 where: short stacking energy: -135.543 Base-Backbone interact. energy: 1.641 local terms energy: -134.314573 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -485.617024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.617024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.374132 (E_RNA) where: Base-Base interactions energy: -364.245 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.844 local terms energy: -123.361324 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -473.053234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.053234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.187406 (E_RNA) where: Base-Base interactions energy: -361.613 where: short stacking energy: -122.688 Base-Backbone interact. energy: 2.291 local terms energy: -118.865379 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -598.796212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.796212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985456 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.003 local terms energy: -173.922475 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -597.138292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.138292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356752 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.001 local terms energy: -159.126826 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.556 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -583.947689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.583211 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.042 local terms energy: -158.967766 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -47.720 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -544.138626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.017643 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -145.535 Base-Backbone interact. energy: 0.336 local terms energy: -141.512487 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -533.175068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.175068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.061391 (E_RNA) where: Base-Base interactions energy: -389.990 where: short stacking energy: -143.624 Base-Backbone interact. energy: 0.864 local terms energy: -147.935487 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -524.071507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.071507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.073531 (E_RNA) where: Base-Base interactions energy: -388.746 where: short stacking energy: -137.105 Base-Backbone interact. energy: 1.483 local terms energy: -138.809857 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -517.740390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.143796 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -130.813 Base-Backbone interact. energy: 2.053 local terms energy: -136.180991 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -497.887143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.887143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.188724 (E_RNA) where: Base-Base interactions energy: -359.536 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.576 local terms energy: -139.076826 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -37.791 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: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -490.091551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.091551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.343072 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -133.331 Base-Backbone interact. energy: -2.024 local terms energy: -119.425489 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -470.029772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.029772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.889313 (E_RNA) where: Base-Base interactions energy: -350.681 where: short stacking energy: -128.447 Base-Backbone interact. energy: 0.994 local terms energy: -124.202238 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 3.860 (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: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -590.197607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.197607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410632 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.244 local terms energy: -162.657726 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -591.509299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388246 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -167.027 Base-Backbone interact. energy: 1.905 local terms energy: -155.637067 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.879 (S_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: 431 Temperature: 1.000000 Total energy: -592.222600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.222600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739728 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.004 local terms energy: -161.462540 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -560.080467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461638 (E_RNA) where: Base-Base interactions energy: -410.848 where: short stacking energy: -148.221 Base-Backbone interact. energy: 4.859 local terms energy: -154.472618 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -542.536007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.536007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059733 (E_RNA) where: Base-Base interactions energy: -399.928 where: short stacking energy: -147.492 Base-Backbone interact. energy: 2.631 local terms energy: -145.762934 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -524.232141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.232141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.518512 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -146.438 Base-Backbone interact. energy: 6.074 local terms energy: -132.162100 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -518.251991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.251991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.628910 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -142.620 Base-Backbone interact. energy: 0.396 local terms energy: -126.492803 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -507.049663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.049663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.114284 (E_RNA) where: Base-Base interactions energy: -375.053 where: short stacking energy: -137.952 Base-Backbone interact. energy: 0.713 local terms energy: -135.774185 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 3.065 (S_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: 431 Temperature: 1.300000 Total energy: -477.370015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.370015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.330195 (E_RNA) where: Base-Base interactions energy: -362.391 where: short stacking energy: -125.107 Base-Backbone interact. energy: -0.738 local terms energy: -116.599092 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -473.297461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.297461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.724582 (E_RNA) where: Base-Base interactions energy: -358.948 where: short stacking energy: -128.386 Base-Backbone interact. energy: 1.924 local terms energy: -118.700136 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -594.151977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583069 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.567 local terms energy: -164.845815 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -592.723802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.723802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871996 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.001 local terms energy: -165.298384 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -598.411900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.411900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756917 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -158.094823 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -547.321287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.925258 (E_RNA) where: Base-Base interactions energy: -400.707 where: short stacking energy: -141.702 Base-Backbone interact. energy: -1.168 local terms energy: -146.050066 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -40.933 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: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -526.824686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.824686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.017240 (E_RNA) where: Base-Base interactions energy: -398.436 where: short stacking energy: -143.414 Base-Backbone interact. energy: 3.440 local terms energy: -132.021828 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -522.798952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.798952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.284849 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.922 local terms energy: -138.025270 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -526.845367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.845367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527550 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.571 local terms energy: -140.500195 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -39.052 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: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -499.849285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.849285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.093591 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -140.012 Base-Backbone interact. energy: 0.433 local terms energy: -115.136274 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -466.547672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.547672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.744267 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.141 local terms energy: -118.445471 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -495.468590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.468590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.421458 (E_RNA) where: Base-Base interactions energy: -373.905 where: short stacking energy: -133.329 Base-Backbone interact. energy: 2.128 local terms energy: -127.712737 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -593.367116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.664087 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.130 local terms energy: -161.913410 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -590.264473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584550 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.041 local terms energy: -160.084977 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -50.168 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -586.585170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.585170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.792450 (E_RNA) where: Base-Base interactions energy: -426.465 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.165 local terms energy: -160.373739 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -525.042530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.042530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.661732 (E_RNA) where: Base-Base interactions energy: -397.873 where: short stacking energy: -141.762 Base-Backbone interact. energy: -1.477 local terms energy: -126.311482 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -521.447233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.447233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.390483 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.120 local terms energy: -130.361901 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.943 (S_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: 433 Temperature: 1.150000 Total energy: -515.240083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.240083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600856 (E_RNA) where: Base-Base interactions energy: -381.400 where: short stacking energy: -138.247 Base-Backbone interact. energy: -0.486 local terms energy: -137.714670 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 4.361 (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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -527.183582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.183582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.715038 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -140.323 Base-Backbone interact. energy: -1.714 local terms energy: -138.066171 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -42.001 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: 433 Temperature: 1.250000 Total energy: -487.769348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.769348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.990331 (E_RNA) where: Base-Base interactions energy: -358.924 where: short stacking energy: -127.228 Base-Backbone interact. energy: -0.044 local terms energy: -131.021947 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -497.940705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.940705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.521294 (E_RNA) where: Base-Base interactions energy: -364.784 where: short stacking energy: -133.566 Base-Backbone interact. energy: 5.326 local terms energy: -140.631475 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -479.609554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.609554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.469020 (E_RNA) where: Base-Base interactions energy: -354.183 where: short stacking energy: -130.447 Base-Backbone interact. energy: -1.001 local terms energy: -127.442172 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -600.212418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.676810 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -167.021 Base-Backbone interact. energy: 0.357 local terms energy: -163.005593 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -590.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842718 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.001 local terms energy: -162.406712 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -589.554812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801736 (E_RNA) where: Base-Base interactions energy: -428.446 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.042 local terms energy: -161.313542 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -538.243965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.243965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.704763 (E_RNA) where: Base-Base interactions energy: -392.026 where: short stacking energy: -136.146 Base-Backbone interact. energy: 0.120 local terms energy: -147.799189 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 1.461 (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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -528.172343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.172343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.108473 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -144.942 Base-Backbone interact. energy: -0.376 local terms energy: -134.612271 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -515.803349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.803349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.874179 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -138.363 Base-Backbone interact. energy: 1.047 local terms energy: -125.977623 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -525.725337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.725337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.483912 (E_RNA) where: Base-Base interactions energy: -387.134 where: short stacking energy: -140.980 Base-Backbone interact. energy: -1.640 local terms energy: -137.709773 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -36.815 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: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -493.672019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.672019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.327434 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -132.242 Base-Backbone interact. energy: -0.383 local terms energy: -138.986700 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 4.655 (S_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: -498.096646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.096646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.768547 (E_RNA) where: Base-Base interactions energy: -368.135 where: short stacking energy: -137.993 Base-Backbone interact. energy: 0.235 local terms energy: -131.868107 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 1.672 (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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -482.790152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.790152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.361539 (E_RNA) where: Base-Base interactions energy: -367.881 where: short stacking energy: -128.237 Base-Backbone interact. energy: 1.957 local terms energy: -121.268749 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -602.551146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.551146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069169 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -168.575 Base-Backbone interact. energy: 1.915 local terms energy: -174.760110 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -49.832 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: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -587.282586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722429 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.122 local terms energy: -165.405983 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -49.952 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -584.741984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.741984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358648 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.242 local terms energy: -163.011299 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -547.752269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.752269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.279886 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.670 local terms energy: -148.968138 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -41.510 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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -525.130602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.130602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.292694 (E_RNA) where: Base-Base interactions energy: -385.293 where: short stacking energy: -140.236 Base-Backbone interact. energy: -1.233 local terms energy: -140.767115 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -39.566 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: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -513.669269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.669269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930679 (E_RNA) where: Base-Base interactions energy: -374.103 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.525 local terms energy: -142.053751 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -519.153405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960517 (E_RNA) where: Base-Base interactions energy: -395.384 where: short stacking energy: -139.147 Base-Backbone interact. energy: 1.220 local terms energy: -126.316905 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -491.954595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.954595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.192789 (E_RNA) where: Base-Base interactions energy: -362.800 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.659 local terms energy: -133.733885 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -502.970352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.970352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.450989 (E_RNA) where: Base-Base interactions energy: -374.777 where: short stacking energy: -139.722 Base-Backbone interact. energy: -1.443 local terms energy: -129.177565 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -454.483274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.483274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.029587 (E_RNA) where: Base-Base interactions energy: -333.175 where: short stacking energy: -113.505 Base-Backbone interact. energy: 0.536 local terms energy: -125.420466 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -597.912727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418644 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.001 local terms energy: -161.353540 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -594.803520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.803520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244508 (E_RNA) where: Base-Base interactions energy: -435.497 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.000 local terms energy: -159.747311 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -585.826406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.138383 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.002 local terms energy: -164.126231 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -557.740993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.740993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.845515 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -148.472 Base-Backbone interact. energy: -1.934 local terms energy: -146.627650 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -543.214614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.214614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.133935 (E_RNA) where: Base-Base interactions energy: -401.576 where: short stacking energy: -142.905 Base-Backbone interact. energy: -1.195 local terms energy: -141.363345 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -42.239 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -518.679179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.679179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520101 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -140.732 Base-Backbone interact. energy: -1.039 local terms energy: -134.793796 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -520.232273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.232273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.821306 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -134.943 Base-Backbone interact. energy: 0.947 local terms energy: -133.493575 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -494.988054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.988054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.944809 (E_RNA) where: Base-Base interactions energy: -368.426 where: short stacking energy: -137.265 Base-Backbone interact. energy: 1.503 local terms energy: -130.022055 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -477.119063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.119063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743736 (E_RNA) where: Base-Base interactions energy: -350.545 where: short stacking energy: -124.719 Base-Backbone interact. energy: 2.308 local terms energy: -134.195443 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -495.965469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.965469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.565277 (E_RNA) where: Base-Base interactions energy: -377.822 where: short stacking energy: -136.723 Base-Backbone interact. energy: 1.814 local terms energy: -128.262599 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -600.786618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.786618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.988298 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.001 local terms energy: -162.338546 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -597.972270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243145 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.043 local terms energy: -162.624829 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.920 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -585.536128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757632 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.003 local terms energy: -157.260542 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -531.781152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.781152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.099430 (E_RNA) where: Base-Base interactions energy: -393.171 where: short stacking energy: -140.039 Base-Backbone interact. energy: 0.182 local terms energy: -142.656480 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -538.930443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.930443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722331 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -139.720 Base-Backbone interact. energy: -0.713 local terms energy: -138.846767 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -534.189039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.189039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799435 (E_RNA) where: Base-Base interactions energy: -395.900 where: short stacking energy: -142.486 Base-Backbone interact. energy: 3.151 local terms energy: -142.050128 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -41.382 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -513.872492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.872492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.969326 (E_RNA) where: Base-Base interactions energy: -379.624 where: short stacking energy: -143.201 Base-Backbone interact. energy: 0.447 local terms energy: -139.216795 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -494.926594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.926594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.578846 (E_RNA) where: Base-Base interactions energy: -367.326 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.200 local terms energy: -131.052647 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -457.183081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.183081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.770413 (E_RNA) where: Base-Base interactions energy: -332.331 where: short stacking energy: -119.886 Base-Backbone interact. energy: -0.709 local terms energy: -128.820097 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -464.802557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.802557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.660176 (E_RNA) where: Base-Base interactions energy: -361.243 where: short stacking energy: -122.868 Base-Backbone interact. energy: 3.585 local terms energy: -110.703271 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -607.856555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.856555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.190889 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.281 local terms energy: -171.566657 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -603.160497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.160497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.242064 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.001 local terms energy: -168.985601 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -590.153536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579585 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.001 local terms energy: -159.461110 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -527.488123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.488123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.281774 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -144.183 Base-Backbone interact. energy: -2.202 local terms energy: -134.605403 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -540.256455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.834258 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -144.117 Base-Backbone interact. energy: 2.272 local terms energy: -139.113581 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -528.556295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.556295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.294161 (E_RNA) where: Base-Base interactions energy: -395.751 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.424 local terms energy: -133.611637 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -477.250854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.250854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.318836 (E_RNA) where: Base-Base interactions energy: -359.240 where: short stacking energy: -124.731 Base-Backbone interact. energy: 3.163 local terms energy: -123.241380 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -518.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.693596 (E_RNA) where: Base-Base interactions energy: -390.780 where: short stacking energy: -147.341 Base-Backbone interact. energy: -1.361 local terms energy: -130.477748 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -474.226241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.226241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.271405 (E_RNA) where: Base-Base interactions energy: -367.355 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.898 local terms energy: -109.715232 where: bonds (distance) C4'-P energy: -7.812 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -462.814435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.814435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.592885 (E_RNA) where: Base-Base interactions energy: -341.671 where: short stacking energy: -121.940 Base-Backbone interact. energy: 0.514 local terms energy: -130.648001 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -602.031096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.031096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.276372 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.003 local terms energy: -167.287219 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -601.586816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785537 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.002 local terms energy: -168.833988 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -591.759610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.289817 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.001 local terms energy: -158.386116 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -45.731 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -528.538650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.538650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.868519 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.717 local terms energy: -129.255677 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -34.728 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: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -528.924991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.632036 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -147.298 Base-Backbone interact. energy: 0.871 local terms energy: -145.698607 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -546.735980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.735980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971700 (E_RNA) where: Base-Base interactions energy: -403.601 where: short stacking energy: -136.401 Base-Backbone interact. energy: 0.247 local terms energy: -144.637741 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -493.464446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.464446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.755580 (E_RNA) where: Base-Base interactions energy: -364.107 where: short stacking energy: -123.004 Base-Backbone interact. energy: 0.907 local terms energy: -132.555043 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -504.464027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.464027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.449846 (E_RNA) where: Base-Base interactions energy: -379.412 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.356 local terms energy: -131.662860 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -485.826474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.826474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.204346 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -133.102 Base-Backbone interact. energy: -0.503 local terms energy: -122.155007 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -440.377976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.377976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.786246 (E_RNA) where: Base-Base interactions energy: -328.490 where: short stacking energy: -115.245 Base-Backbone interact. energy: 0.467 local terms energy: -119.797834 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -597.537966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656612 (E_RNA) where: Base-Base interactions energy: -435.697 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.001 local terms energy: -161.958933 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -48.530 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: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -595.987461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.328169 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.005 local terms energy: -168.212096 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -52.434 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -584.001739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.001739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056816 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.006 local terms energy: -154.746600 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -525.894389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.894389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.689268 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -140.474 Base-Backbone interact. energy: 1.040 local terms energy: -146.215851 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -539.225289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.868411 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -145.835 Base-Backbone interact. energy: 3.566 local terms energy: -150.336302 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -529.576662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.576662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.545484 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.545 local terms energy: -139.712257 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -512.487434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.487434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.737704 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -142.435 Base-Backbone interact. energy: 1.702 local terms energy: -135.312260 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 3.250 (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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -485.514444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.514444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.303179 (E_RNA) where: Base-Base interactions energy: -365.796 where: short stacking energy: -126.919 Base-Backbone interact. energy: 6.461 local terms energy: -128.967927 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 2.789 (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: 440 Temperature: 1.300000 Total energy: -479.020015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.020015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.526812 (E_RNA) where: Base-Base interactions energy: -356.160 where: short stacking energy: -126.003 Base-Backbone interact. energy: 4.044 local terms energy: -127.694350 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -475.007217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.007217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.333622 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -123.459 Base-Backbone interact. energy: -1.121 local terms energy: -121.650353 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -597.033539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124735 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.129 local terms energy: -162.419304 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -592.131913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.768408 (E_RNA) where: Base-Base interactions energy: -426.139 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.041 local terms energy: -166.588676 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -579.002362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.002362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.458143 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -163.706 Base-Backbone interact. energy: 0.473 local terms energy: -158.301939 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.666 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -527.049310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.049310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.198255 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -138.226 Base-Backbone interact. energy: 1.558 local terms energy: -147.440517 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 2.149 (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: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -520.932970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.932970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.982764 (E_RNA) where: Base-Base interactions energy: -380.182 where: short stacking energy: -137.827 Base-Backbone interact. energy: 1.413 local terms energy: -146.473465 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -521.473255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.473255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.251593 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.433 local terms energy: -139.347255 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -519.214360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.214360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.360946 (E_RNA) where: Base-Base interactions energy: -385.853 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.686 local terms energy: -135.369477 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -501.825539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.825539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.609845 (E_RNA) where: Base-Base interactions energy: -377.961 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.365 local terms energy: -127.283706 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -465.997831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.997831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.610789 (E_RNA) where: Base-Base interactions energy: -345.145 where: short stacking energy: -120.773 Base-Backbone interact. energy: 1.030 local terms energy: -123.495925 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 1.613 (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: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -457.281737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.281737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.901232 (E_RNA) where: Base-Base interactions energy: -344.041 where: short stacking energy: -126.955 Base-Backbone interact. energy: -0.553 local terms energy: -115.306730 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -601.237334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454976 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.007 local terms energy: -170.163266 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -603.572078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.572078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767075 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.002 local terms energy: -169.377631 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -590.474859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693810 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.169 local terms energy: -162.024444 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -533.800480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.800480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.005876 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -145.521 Base-Backbone interact. energy: 6.759 local terms energy: -147.751497 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -522.014133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.014133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619417 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -137.109 Base-Backbone interact. energy: -1.000 local terms energy: -141.604176 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -530.474921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.474921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.978250 (E_RNA) where: Base-Base interactions energy: -398.383 where: short stacking energy: -145.872 Base-Backbone interact. energy: 2.152 local terms energy: -134.747026 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -41.372 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -518.875427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.875427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.501984 (E_RNA) where: Base-Base interactions energy: -379.908 where: short stacking energy: -145.542 Base-Backbone interact. energy: 1.417 local terms energy: -144.867795 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -497.965633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.965633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.320372 (E_RNA) where: Base-Base interactions energy: -363.779 where: short stacking energy: -129.616 Base-Backbone interact. energy: 1.879 local terms energy: -137.419671 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -452.331142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.331142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.545036 (E_RNA) where: Base-Base interactions energy: -345.686 where: short stacking energy: -123.580 Base-Backbone interact. energy: -0.413 local terms energy: -111.445937 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -431.791883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.791883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.336906 (E_RNA) where: Base-Base interactions energy: -319.125 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.363 local terms energy: -115.849079 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.037816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.037816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.357475 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.001 local terms energy: -167.216541 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -602.073881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.073881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.215651 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.001 local terms energy: -166.335905 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -594.203040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.548112 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.004 local terms energy: -161.370410 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -530.493483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.493483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.482030 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.348 local terms energy: -134.807633 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -511.530899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.530899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.728904 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -135.085 Base-Backbone interact. energy: 0.975 local terms energy: -122.241903 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -517.321567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.321567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.369187 (E_RNA) where: Base-Base interactions energy: -382.869 where: short stacking energy: -142.988 Base-Backbone interact. energy: 1.498 local terms energy: -140.998689 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -534.092544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.092544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652724 (E_RNA) where: Base-Base interactions energy: -403.003 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.803 local terms energy: -130.846816 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -38.277 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -491.420153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.420153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.279291 (E_RNA) where: Base-Base interactions energy: -363.161 where: short stacking energy: -135.294 Base-Backbone interact. energy: -1.191 local terms energy: -134.506437 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -510.103755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.103755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.023946 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -139.859 Base-Backbone interact. energy: 1.260 local terms energy: -138.138136 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -434.413464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.413464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.790766 (E_RNA) where: Base-Base interactions energy: -332.477 where: short stacking energy: -115.640 Base-Backbone interact. energy: 3.964 local terms energy: -114.278001 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 8.377 (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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -601.364079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.364079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643988 (E_RNA) where: Base-Base interactions energy: -434.504 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.001 local terms energy: -167.138935 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -594.443476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.571858 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.000 local terms energy: -161.770269 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -51.399 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -580.875800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.387876 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.038 local terms energy: -160.843197 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -530.203518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.203518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.881147 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -147.143 Base-Backbone interact. energy: -1.115 local terms energy: -131.156259 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 1.678 (S_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: 444 Temperature: 1.100000 Total energy: -513.534873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.534873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.881502 (E_RNA) where: Base-Base interactions energy: -386.594 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.437 local terms energy: -126.850648 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -37.863 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: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -516.180657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.180657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.455665 (E_RNA) where: Base-Base interactions energy: -377.478 where: short stacking energy: -137.691 Base-Backbone interact. energy: 2.015 local terms energy: -142.993430 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -499.551850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.551850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.127352 (E_RNA) where: Base-Base interactions energy: -364.278 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.727 local terms energy: -137.494332 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -522.313526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.480793 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -141.177 Base-Backbone interact. energy: 0.134 local terms energy: -126.515623 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -480.232012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.919646 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -133.374 Base-Backbone interact. energy: -0.292 local terms energy: -113.949772 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -444.524944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.524944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.250145 (E_RNA) where: Base-Base interactions energy: -335.492 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.373 local terms energy: -110.112975 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -599.929390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.929390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134188 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.001 local terms energy: -165.184335 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.440 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: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -590.024802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.578083 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.163 local terms energy: -148.650726 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -50.559 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: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -586.440217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.773017 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.009 local terms energy: -158.526801 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.548 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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -525.097949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.097949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.843693 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -138.153 Base-Backbone interact. energy: 0.620 local terms energy: -137.510741 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -37.682 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -533.512877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.512877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.522626 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.499 local terms energy: -136.704901 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 1.010 (S_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: 445 Temperature: 1.150000 Total energy: -502.813175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.813175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.390308 (E_RNA) where: Base-Base interactions energy: -374.077 where: short stacking energy: -138.699 Base-Backbone interact. energy: -0.503 local terms energy: -128.810737 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -37.822 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -514.685288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.685288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.620855 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -133.476 Base-Backbone interact. energy: 0.315 local terms energy: -134.164518 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -506.952058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.952058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.277367 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -129.246 Base-Backbone interact. energy: 0.229 local terms energy: -135.304140 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -493.940071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.940071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.322257 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -132.329 Base-Backbone interact. energy: 0.278 local terms energy: -130.279205 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -431.569568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.569568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.166553 (E_RNA) where: Base-Base interactions energy: -318.890 where: short stacking energy: -117.468 Base-Backbone interact. energy: -0.180 local terms energy: -116.097205 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -605.624388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.624388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.960725 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.313 local terms energy: -168.750638 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -599.078392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.078392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304618 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.001 local terms energy: -164.308428 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -590.091543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.651070 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.158 local terms energy: -161.524928 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.074 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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -536.338761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.338761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576227 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -144.267 Base-Backbone interact. energy: 2.793 local terms energy: -147.456835 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -515.781537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.781537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.612416 (E_RNA) where: Base-Base interactions energy: -390.510 where: short stacking energy: -142.323 Base-Backbone interact. energy: 3.312 local terms energy: -129.414374 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -40.065 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -505.988439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.988439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.513075 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -135.394 Base-Backbone interact. energy: 0.774 local terms energy: -139.952288 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 1.525 (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: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -522.857260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.857260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.347741 (E_RNA) where: Base-Base interactions energy: -401.224 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.637 local terms energy: -121.486819 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -502.437104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.437104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.938841 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.206 local terms energy: -132.165146 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -476.549193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.549193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.753934 (E_RNA) where: Base-Base interactions energy: -345.007 where: short stacking energy: -123.848 Base-Backbone interact. energy: 0.493 local terms energy: -135.239432 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -425.941860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.941860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.817567 (E_RNA) where: Base-Base interactions energy: -308.731 where: short stacking energy: -107.625 Base-Backbone interact. energy: 1.802 local terms energy: -125.024941 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -599.481563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.325948 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.000 local terms energy: -168.963545 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -595.751175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.751175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.947957 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.001 local terms energy: -159.329172 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -593.030011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.167876 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.000 local terms energy: -164.373530 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -522.524146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.301426 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -135.203 Base-Backbone interact. energy: 0.912 local terms energy: -142.930003 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 1.777 (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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -524.825875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.719642 (E_RNA) where: Base-Base interactions energy: -381.683 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.129 local terms energy: -143.906892 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -525.921536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.921536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267692 (E_RNA) where: Base-Base interactions energy: -397.103 where: short stacking energy: -148.865 Base-Backbone interact. energy: 0.968 local terms energy: -130.132622 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -498.201834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.201834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.138086 (E_RNA) where: Base-Base interactions energy: -364.032 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.323 local terms energy: -136.783154 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -504.060534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.060534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.985576 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -144.519 Base-Backbone interact. energy: 2.684 local terms energy: -120.852255 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -474.246622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.246622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.674352 (E_RNA) where: Base-Base interactions energy: -356.163 where: short stacking energy: -131.851 Base-Backbone interact. energy: -0.682 local terms energy: -119.830128 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -453.387990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.387990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.657061 (E_RNA) where: Base-Base interactions energy: -340.875 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.011 local terms energy: -119.131636 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -595.191538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.191538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280329 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.001 local terms energy: -163.438016 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -599.014451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291018 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.001 local terms energy: -165.314491 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -590.037052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.037052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270691 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.004 local terms energy: -159.252224 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -523.824371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.824371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.214484 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.612 local terms energy: -131.710156 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 1.390 (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: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -534.244953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.244953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.066228 (E_RNA) where: Base-Base interactions energy: -391.313 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.346 local terms energy: -146.407555 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -520.973283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.973283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858518 (E_RNA) where: Base-Base interactions energy: -396.633 where: short stacking energy: -142.470 Base-Backbone interact. energy: 4.472 local terms energy: -129.697595 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -39.855 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -498.625803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.625803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.397448 (E_RNA) where: Base-Base interactions energy: -364.507 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.145 local terms energy: -136.744981 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 2.772 (S_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: 448 Temperature: 1.250000 Total energy: -484.407483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.407483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.631097 (E_RNA) where: Base-Base interactions energy: -359.511 where: short stacking energy: -136.317 Base-Backbone interact. energy: 2.994 local terms energy: -131.114084 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -462.669519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.669519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.868106 (E_RNA) where: Base-Base interactions energy: -340.726 where: short stacking energy: -120.137 Base-Backbone interact. energy: -0.134 local terms energy: -129.212762 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -473.842556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.842556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.941186 (E_RNA) where: Base-Base interactions energy: -356.617 where: short stacking energy: -125.667 Base-Backbone interact. energy: 1.203 local terms energy: -121.527213 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 3.099 (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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -598.182116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.182116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849043 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.000 local terms energy: -176.625681 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -598.621928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839586 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.156 local terms energy: -159.901888 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -591.444076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.775115 (E_RNA) where: Base-Base interactions energy: -426.848 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.042 local terms energy: -164.884808 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -52.416 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -542.733397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.733397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.464463 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.526 local terms energy: -143.154792 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -38.067 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -525.208642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.208642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.438835 (E_RNA) where: Base-Base interactions energy: -389.242 where: short stacking energy: -142.337 Base-Backbone interact. energy: 0.061 local terms energy: -137.257806 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -522.200510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.200510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.489181 (E_RNA) where: Base-Base interactions energy: -395.137 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.075 local terms energy: -127.276279 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -37.278 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -511.448834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.448834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.604077 (E_RNA) where: Base-Base interactions energy: -370.541 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.481 local terms energy: -142.582829 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -485.870717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.870717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.915892 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -138.495 Base-Backbone interact. energy: 0.269 local terms energy: -126.163103 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -462.876340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.876340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.017528 (E_RNA) where: Base-Base interactions energy: -331.865 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.041 local terms energy: -135.110978 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -474.357758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.357758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.637555 (E_RNA) where: Base-Base interactions energy: -357.426 where: short stacking energy: -121.711 Base-Backbone interact. energy: 2.919 local terms energy: -120.130444 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -600.879656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076576 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.001 local terms energy: -167.726255 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -598.454321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858380 (E_RNA) where: Base-Base interactions energy: -444.591 where: short stacking energy: -165.212 Base-Backbone interact. energy: 0.394 local terms energy: -154.661863 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -585.439973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.439973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507714 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.042 local terms energy: -154.282398 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -534.736922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.736922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.633460 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -148.901 Base-Backbone interact. energy: 6.039 local terms energy: -140.955245 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 3.897 (S_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: 450 Temperature: 1.100000 Total energy: -537.427532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.959045 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -145.291 Base-Backbone interact. energy: 4.901 local terms energy: -138.073992 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -511.096018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.096018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426978 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -129.028 Base-Backbone interact. energy: 0.331 local terms energy: -134.449714 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -518.940107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.940107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.431787 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -131.481 Base-Backbone interact. energy: -2.458 local terms energy: -143.844774 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.492 (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: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -503.244408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.244408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.226443 (E_RNA) where: Base-Base interactions energy: -362.950 where: short stacking energy: -145.442 Base-Backbone interact. energy: 0.008 local terms energy: -142.284401 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -40.583 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -487.077687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.477838 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -127.042 Base-Backbone interact. energy: -2.287 local terms energy: -128.448232 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -408.725317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.725317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.905585 (E_RNA) where: Base-Base interactions energy: -309.994 where: short stacking energy: -116.958 Base-Backbone interact. energy: -0.266 local terms energy: -109.862785 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -598.603601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.603601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.149288 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.006 local terms energy: -167.779865 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -605.387199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.387199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.529406 (E_RNA) where: Base-Base interactions energy: -440.415 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.000 local terms energy: -165.157166 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.142 (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: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -585.446604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.446604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756850 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.009 local terms energy: -161.776961 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -555.272424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.272424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822729 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -146.821 Base-Backbone interact. energy: 2.864 local terms energy: -143.801655 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -525.838681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.838681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.740466 (E_RNA) where: Base-Base interactions energy: -387.250 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.284 local terms energy: -139.206666 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.406 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: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -513.770556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.770556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.421431 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -139.120 Base-Backbone interact. energy: -1.133 local terms energy: -126.863193 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -521.109072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.109072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.049856 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -144.523 Base-Backbone interact. energy: 1.657 local terms energy: -140.727313 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -505.301225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.301225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.107503 (E_RNA) where: Base-Base interactions energy: -374.521 where: short stacking energy: -128.865 Base-Backbone interact. energy: -0.230 local terms energy: -132.356705 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 1.806 (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: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -480.068628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.068628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662260 (E_RNA) where: Base-Base interactions energy: -344.903 where: short stacking energy: -123.458 Base-Backbone interact. energy: -1.548 local terms energy: -138.497328 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -492.778344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.778344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152049 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -141.871 Base-Backbone interact. energy: 4.817 local terms energy: -112.317493 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -35.291 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -600.321386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448807 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.006 local terms energy: -161.937732 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.914 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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -583.590953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.590953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.003981 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.165 local terms energy: -150.985369 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -589.056611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.056611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127497 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.002 local terms energy: -159.355843 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -548.307165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.307165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.552651 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -142.025 Base-Backbone interact. energy: 3.346 local terms energy: -138.979092 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -534.059535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.783904 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -133.464 Base-Backbone interact. energy: -0.806 local terms energy: -145.263122 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -38.913 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -515.217405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.217405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.877873 (E_RNA) where: Base-Base interactions energy: -381.843 where: short stacking energy: -139.251 Base-Backbone interact. energy: 1.697 local terms energy: -135.731999 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -510.017479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.017479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989152 (E_RNA) where: Base-Base interactions energy: -385.124 where: short stacking energy: -138.523 Base-Backbone interact. energy: 3.914 local terms energy: -131.497566 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -497.974585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.974585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.453457 (E_RNA) where: Base-Base interactions energy: -368.651 where: short stacking energy: -130.931 Base-Backbone interact. energy: -0.113 local terms energy: -133.689553 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -493.088778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.088778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.255884 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -132.317 Base-Backbone interact. energy: 0.175 local terms energy: -132.490568 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -473.894825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.894825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.186624 (E_RNA) where: Base-Base interactions energy: -355.364 where: short stacking energy: -131.477 Base-Backbone interact. energy: -1.285 local terms energy: -120.537747 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -599.808565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.808565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.944395 (E_RNA) where: Base-Base interactions energy: -433.124 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.001 local terms energy: -166.818831 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -596.964751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.964751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187836 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.280 local terms energy: -159.449128 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -578.899330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.899330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.284771 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.003 local terms energy: -155.773785 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.323 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -534.434818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.434818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.058125 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.598 local terms energy: -147.040041 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -42.174 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -535.523583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.523583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.994260 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.828 local terms energy: -141.202114 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -516.340421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.340421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.149872 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.165 local terms energy: -129.016545 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -517.648176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.648176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.727254 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -140.118 Base-Backbone interact. energy: 0.067 local terms energy: -138.096941 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -40.957 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: 453 Temperature: 1.250000 Total energy: -506.309292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.309292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.759605 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -141.870 Base-Backbone interact. energy: 4.874 local terms energy: -124.034137 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -39.722 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -478.574740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.574740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.915009 (E_RNA) where: Base-Base interactions energy: -356.920 where: short stacking energy: -128.424 Base-Backbone interact. energy: -0.671 local terms energy: -124.324428 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -469.738220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.738220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.706632 (E_RNA) where: Base-Base interactions energy: -352.736 where: short stacking energy: -121.884 Base-Backbone interact. energy: -0.054 local terms energy: -119.921503 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 2.968 (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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -602.800710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.800710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047433 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.009 local terms energy: -162.566115 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -601.575006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.575006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.003192 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.001 local terms energy: -164.163076 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.949 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -545.249809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.249809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376950 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -146.456 Base-Backbone interact. energy: 0.310 local terms energy: -135.422854 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -575.469256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.469256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675257 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.592 local terms energy: -148.771054 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -527.787784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.787784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.609884 (E_RNA) where: Base-Base interactions energy: -393.613 where: short stacking energy: -148.834 Base-Backbone interact. energy: 0.009 local terms energy: -139.960396 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -527.289227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.289227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.176558 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -138.189 Base-Backbone interact. energy: 0.201 local terms energy: -131.986350 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -39.679 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -526.631437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.631437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149493 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -147.178 Base-Backbone interact. energy: 2.364 local terms energy: -137.335260 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -38.760 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: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -489.657966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.657966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.120839 (E_RNA) where: Base-Base interactions energy: -375.377 where: short stacking energy: -133.856 Base-Backbone interact. energy: 2.653 local terms energy: -117.396656 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -35.501 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -477.857521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.857521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.012701 (E_RNA) where: Base-Base interactions energy: -349.912 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.085 local terms energy: -130.475036 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -481.252986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.252986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.308437 (E_RNA) where: Base-Base interactions energy: -356.848 where: short stacking energy: -130.179 Base-Backbone interact. energy: 4.375 local terms energy: -132.836230 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 4.055 (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: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -596.501497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.501497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.631839 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.252 local terms energy: -164.618473 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -593.470530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.470530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017034 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.328992 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -51.591 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -558.967371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.445009 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.574 local terms energy: -139.228869 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -36.623 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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -575.483185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941027 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.578 local terms energy: -157.065001 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -536.918189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.711066 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -141.708 Base-Backbone interact. energy: 1.398 local terms energy: -143.189136 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -513.459229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.459229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.646940 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.750 local terms energy: -138.400008 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 1.188 (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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -509.201588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.201588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.944577 (E_RNA) where: Base-Base interactions energy: -377.899 where: short stacking energy: -144.290 Base-Backbone interact. energy: 1.354 local terms energy: -134.399374 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -498.951826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.951826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.398180 (E_RNA) where: Base-Base interactions energy: -360.408 where: short stacking energy: -128.263 Base-Backbone interact. energy: 7.251 local terms energy: -147.241397 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -38.491 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -476.362041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.362041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.537423 (E_RNA) where: Base-Base interactions energy: -352.668 where: short stacking energy: -131.423 Base-Backbone interact. energy: -0.012 local terms energy: -126.857180 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 3.175 (S_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: 455 Temperature: 1.350000 Total energy: -490.684838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.684838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.651721 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.153 local terms energy: -123.289951 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -40.348 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: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -606.448859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.448859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.728003 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.005 local terms energy: -162.290261 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -51.605 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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -596.134939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.134939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190155 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.240 local terms energy: -170.278678 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -585.195319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.195319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.382278 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.001 local terms energy: -153.472485 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -538.742371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.742371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.721436 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -141.920 Base-Backbone interact. energy: 0.592 local terms energy: -137.307923 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -540.546241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.546241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.172614 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -146.394 Base-Backbone interact. energy: 2.394 local terms energy: -141.658715 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -532.878674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.878674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.432001 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -146.621 Base-Backbone interact. energy: 0.459 local terms energy: -140.389107 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -39.105 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: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -503.537168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.537168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.197511 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.625 local terms energy: -122.343573 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -505.151033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.151033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815853 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -136.228 Base-Backbone interact. energy: 3.759 local terms energy: -135.262426 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -499.256471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.256471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.727893 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.995 local terms energy: -127.921333 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -38.021 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: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -456.245724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.245724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.519777 (E_RNA) where: Base-Base interactions energy: -334.982 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.043 local terms energy: -125.494343 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -594.372922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723467 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.050 local terms energy: -157.990586 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.349 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: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -591.604093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896939 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.157 local terms energy: -160.935327 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.021 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: 457 Temperature: 1.000000 Total energy: -590.224862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365345 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.041 local terms energy: -152.768730 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -540.687636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.687636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.657102 (E_RNA) where: Base-Base interactions energy: -393.095 where: short stacking energy: -144.254 Base-Backbone interact. energy: 1.095 local terms energy: -150.574210 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -534.788363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.746427 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.465 local terms energy: -140.763670 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -509.377479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.377479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.369461 (E_RNA) where: Base-Base interactions energy: -374.349 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.955 local terms energy: -137.066256 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 2.992 (S_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: 457 Temperature: 1.200000 Total energy: -504.306751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039062 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -139.324 Base-Backbone interact. energy: 0.793 local terms energy: -131.714188 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 1.732 (S_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: 457 Temperature: 1.250000 Total energy: -488.703845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.703845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.052450 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.578 local terms energy: -108.892269 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 2.349 (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: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -507.854469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.854469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.034633 (E_RNA) where: Base-Base interactions energy: -383.095 where: short stacking energy: -145.667 Base-Backbone interact. energy: 1.842 local terms energy: -128.782440 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -467.679309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.679309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.070839 (E_RNA) where: Base-Base interactions energy: -335.859 where: short stacking energy: -124.260 Base-Backbone interact. energy: 1.330 local terms energy: -137.541858 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -602.794043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.052029 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.002 local terms energy: -159.681105 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -600.476857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740776 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.001 local terms energy: -164.875259 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -51.464 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -600.784957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.784957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882804 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.002 local terms energy: -164.849156 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -534.148460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.944264 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -141.965 Base-Backbone interact. energy: 3.664 local terms energy: -141.199128 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -36.826 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -533.332386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.332386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.965638 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.495 local terms energy: -143.595035 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 2.633 (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: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -500.838764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.838764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.518875 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.532 local terms energy: -133.326697 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -38.191 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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -486.291454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.291454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.097327 (E_RNA) where: Base-Base interactions energy: -370.464 where: short stacking energy: -126.977 Base-Backbone interact. energy: 1.022 local terms energy: -118.216512 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -503.976701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.976701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.927434 (E_RNA) where: Base-Base interactions energy: -373.373 where: short stacking energy: -136.896 Base-Backbone interact. energy: 1.141 local terms energy: -137.695329 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -482.712192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.712192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.185298 (E_RNA) where: Base-Base interactions energy: -357.678 where: short stacking energy: -126.988 Base-Backbone interact. energy: -0.508 local terms energy: -126.999485 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -464.697781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.697781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.075802 (E_RNA) where: Base-Base interactions energy: -342.019 where: short stacking energy: -123.723 Base-Backbone interact. energy: -0.032 local terms energy: -124.025451 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -595.871126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272865 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.006 local terms energy: -165.386885 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -597.441734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652411 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.002 local terms energy: -165.814612 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.227 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -588.406744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.280240 (E_RNA) where: Base-Base interactions energy: -429.882 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.004 local terms energy: -159.393957 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -537.501582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.921108 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -154.803 Base-Backbone interact. energy: 6.070 local terms energy: -132.945976 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -42.416 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -533.045944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.045944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.256803 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -138.691 Base-Backbone interact. energy: -1.769 local terms energy: -136.670666 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -506.281863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.281863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.034193 (E_RNA) where: Base-Base interactions energy: -363.810 where: short stacking energy: -135.298 Base-Backbone interact. energy: 1.040 local terms energy: -144.263346 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -489.569229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.569229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.171146 (E_RNA) where: Base-Base interactions energy: -366.757 where: short stacking energy: -134.172 Base-Backbone interact. energy: 1.857 local terms energy: -127.271643 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -512.941265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.941265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.127396 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -135.800 Base-Backbone interact. energy: 1.254 local terms energy: -148.522402 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -38.524 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: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -491.406419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.406419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.762468 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.311 local terms energy: -122.347351 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -482.649576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.649576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.510850 (E_RNA) where: Base-Base interactions energy: -360.377 where: short stacking energy: -127.764 Base-Backbone interact. energy: 1.212 local terms energy: -128.345898 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -603.812646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.812646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.877399 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.576 local terms energy: -160.099804 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -595.891577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.132712 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.001 local terms energy: -162.269756 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -588.216969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077785 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.000 local terms energy: -167.468838 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -547.539684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.539684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.144077 (E_RNA) where: Base-Base interactions energy: -414.287 where: short stacking energy: -141.488 Base-Backbone interact. energy: 0.276 local terms energy: -134.133645 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -40.797 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: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -518.829805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.829805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.782785 (E_RNA) where: Base-Base interactions energy: -379.386 where: short stacking energy: -136.988 Base-Backbone interact. energy: 1.666 local terms energy: -146.686851 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -506.486376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.486376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.378559 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -140.506 Base-Backbone interact. energy: 0.863 local terms energy: -136.455106 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -506.735128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.735128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.227624 (E_RNA) where: Base-Base interactions energy: -375.056 where: short stacking energy: -136.214 Base-Backbone interact. energy: -0.357 local terms energy: -133.814588 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -43.791 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -458.797829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.797829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.812664 (E_RNA) where: Base-Base interactions energy: -341.519 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.002 local terms energy: -120.416029 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -480.779610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.779610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.024020 (E_RNA) where: Base-Base interactions energy: -367.341 where: short stacking energy: -135.077 Base-Backbone interact. energy: 0.590 local terms energy: -116.272536 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -459.246355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.246355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.667882 (E_RNA) where: Base-Base interactions energy: -344.237 where: short stacking energy: -132.248 Base-Backbone interact. energy: -0.004 local terms energy: -123.427126 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -603.347791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.347791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.211428 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.001 local terms energy: -168.510409 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -600.184305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.184305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.357154 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.001 local terms energy: -167.335317 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -588.469001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.469001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.677666 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.308 local terms energy: -159.892998 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -533.563917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.563917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.310448 (E_RNA) where: Base-Base interactions energy: -385.044 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.708 local terms energy: -150.558252 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 2.747 (S_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: 461 Temperature: 1.100000 Total energy: -527.710417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.710417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.628693 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -138.791 Base-Backbone interact. energy: -2.369 local terms energy: -140.849966 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 1.918 (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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -521.035385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.035385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.688464 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.652 local terms energy: -126.950258 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -38.634 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -494.673063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.673063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.877224 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.757 local terms energy: -123.812061 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -508.625090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.625090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464618 (E_RNA) where: Base-Base interactions energy: -368.013 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.581 local terms energy: -140.870334 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -38.147 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: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -479.984347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.984347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.816784 (E_RNA) where: Base-Base interactions energy: -353.542 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.073 local terms energy: -129.565124 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -500.850124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.850124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.380959 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -136.235 Base-Backbone interact. energy: 0.783 local terms energy: -120.813596 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -44.389 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -611.210199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.593830 (E_RNA) where: Base-Base interactions energy: -445.797 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.001 local terms energy: -167.804926 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -602.533865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833268 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.042 local terms energy: -162.798239 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -590.552336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655246 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.212 local terms energy: -165.495923 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.550 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -536.174923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.174923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.945624 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -142.126 Base-Backbone interact. energy: -1.026 local terms energy: -145.391518 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.771 (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: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -535.053645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.053645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.793739 (E_RNA) where: Base-Base interactions energy: -393.615 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.535 local terms energy: -141.642899 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -37.802 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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -519.421271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.421271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.507511 (E_RNA) where: Base-Base interactions energy: -381.260 where: short stacking energy: -136.273 Base-Backbone interact. energy: 0.651 local terms energy: -140.899027 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -513.517798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.517798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.200590 (E_RNA) where: Base-Base interactions energy: -379.196 where: short stacking energy: -137.303 Base-Backbone interact. energy: 1.349 local terms energy: -140.353012 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -498.666687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.666687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.965253 (E_RNA) where: Base-Base interactions energy: -374.346 where: short stacking energy: -130.790 Base-Backbone interact. energy: -0.077 local terms energy: -126.542658 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -519.870577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.870577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.454639 (E_RNA) where: Base-Base interactions energy: -393.635 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.004 local terms energy: -127.815243 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -475.101502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.101502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.197046 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -134.874 Base-Backbone interact. energy: 2.354 local terms energy: -123.224936 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -604.936311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.936311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.105010 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.004 local terms energy: -165.845795 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -594.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.199089 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.123 local terms energy: -162.714062 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -594.543425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.774434 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.001 local terms energy: -166.330300 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -538.087806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.087806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.839395 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.188 local terms energy: -137.400104 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -529.322232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.246058 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -139.554 Base-Backbone interact. energy: 2.014 local terms energy: -133.867273 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.924 (S_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: 463 Temperature: 1.150000 Total energy: -523.582786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.582786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.843303 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.483 local terms energy: -135.666927 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -507.432278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.432278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.041325 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -135.527 Base-Backbone interact. energy: 1.154 local terms energy: -128.346095 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -538.252569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.252569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.879009 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.029 local terms energy: -133.437132 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -47.259 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -484.972632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.972632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.677197 (E_RNA) where: Base-Base interactions energy: -356.984 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.644 local terms energy: -130.082611 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -493.333072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.333072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.468919 (E_RNA) where: Base-Base interactions energy: -359.527 where: short stacking energy: -129.375 Base-Backbone interact. energy: -0.108 local terms energy: -135.834366 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -601.673372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.673372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.010720 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.004 local terms energy: -164.875551 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -597.099701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.099701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223382 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.001 local terms energy: -166.990761 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -52.425 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -544.692124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189950 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.780 local terms energy: -141.953293 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.498 (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: 464 Temperature: 1.050000 Total energy: -579.972413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.153168 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.001 local terms energy: -153.616594 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.958 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: 464 Temperature: 1.100000 Total energy: -537.419508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.419508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.924373 (E_RNA) where: Base-Base interactions energy: -391.255 where: short stacking energy: -137.262 Base-Backbone interact. energy: 0.272 local terms energy: -147.941138 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -511.601334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.601334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.764926 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -134.808 Base-Backbone interact. energy: 1.832 local terms energy: -140.561339 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 5.164 (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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -566.781489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.781489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073664 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.172 local terms energy: -147.042325 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -483.620564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.620564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.023816 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -130.618 Base-Backbone interact. energy: 3.367 local terms energy: -129.395235 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -475.399382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.399382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.325563 (E_RNA) where: Base-Base interactions energy: -370.119 where: short stacking energy: -135.866 Base-Backbone interact. energy: 6.950 local terms energy: -115.162667 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -468.042636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.042636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.521395 (E_RNA) where: Base-Base interactions energy: -350.455 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.537 local terms energy: -121.872254 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -599.238586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.238586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323684 (E_RNA) where: Base-Base interactions energy: -443.169 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.027 local terms energy: -157.179563 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -594.435922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.435922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874918 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -169.923 Base-Backbone interact. energy: 0.378 local terms energy: -158.585299 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.377 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -529.755880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.102467 (E_RNA) where: Base-Base interactions energy: -388.867 where: short stacking energy: -133.623 Base-Backbone interact. energy: -0.087 local terms energy: -142.147774 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 1.347 (S_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: 465 Temperature: 1.050000 Total energy: -596.668533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.668533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.993431 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.001 local terms energy: -163.197423 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.371 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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -520.713857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.713857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.172178 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.423 local terms energy: -141.398846 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -571.227258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.227258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893150 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.294 local terms energy: -144.714062 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -49.011 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -496.594380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.594380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.669650 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -132.754 Base-Backbone interact. energy: -1.335 local terms energy: -130.409445 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -485.986034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.986034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.226748 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -133.371 Base-Backbone interact. energy: 3.216 local terms energy: -123.558460 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -504.453511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.453511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.486532 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -141.084 Base-Backbone interact. energy: 1.085 local terms energy: -127.297612 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -470.914476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.914476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.968546 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -130.172 Base-Backbone interact. energy: -0.095 local terms energy: -123.321757 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -599.014688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084370 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -163.411 Base-Backbone interact. energy: 0.903 local terms energy: -171.923923 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -595.022891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.022891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.592736 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.044 local terms energy: -161.302334 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.751 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: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -586.646977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.740090 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.001 local terms energy: -153.967698 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -536.244150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.244150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342378 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -146.158 Base-Backbone interact. energy: -1.358 local terms energy: -143.704086 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -566.653238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.653238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.900162 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.004 local terms energy: -145.271494 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -506.387769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.387769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.954822 (E_RNA) where: Base-Base interactions energy: -381.092 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.600 local terms energy: -127.263019 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -503.791527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.791527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.033412 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -133.435 Base-Backbone interact. energy: -0.488 local terms energy: -127.279524 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -503.135868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.135868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.292278 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -129.363 Base-Backbone interact. energy: 2.291 local terms energy: -132.634289 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -491.906656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.906656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.826209 (E_RNA) where: Base-Base interactions energy: -374.259 where: short stacking energy: -131.841 Base-Backbone interact. energy: -1.181 local terms energy: -117.386076 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -37.124 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -465.131486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.131486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.068184 (E_RNA) where: Base-Base interactions energy: -359.528 where: short stacking energy: -130.504 Base-Backbone interact. energy: 1.071 local terms energy: -109.478927 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -601.077185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.077185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.262158 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.011 local terms energy: -160.794139 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -592.578862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.578862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.823266 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.003 local terms energy: -162.137058 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -50.388 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: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -587.049971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206031 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -168.175 Base-Backbone interact. energy: 1.191 local terms energy: -155.789847 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.603 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -577.122548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.122548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544065 (E_RNA) where: Base-Base interactions energy: -435.030 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.042 local terms energy: -142.472164 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.168 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: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -527.517185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.517185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.708836 (E_RNA) where: Base-Base interactions energy: -388.744 where: short stacking energy: -139.614 Base-Backbone interact. energy: -1.077 local terms energy: -141.468880 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -519.999005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.999005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.695735 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -141.928 Base-Backbone interact. energy: 0.145 local terms energy: -136.340082 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -503.429878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.429878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.073464 (E_RNA) where: Base-Base interactions energy: -377.893 where: short stacking energy: -136.660 Base-Backbone interact. energy: 1.178 local terms energy: -129.358497 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -38.507 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -505.263366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.263366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.703487 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -132.633 Base-Backbone interact. energy: -0.379 local terms energy: -130.879143 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -509.039045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.039045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.252810 (E_RNA) where: Base-Base interactions energy: -372.157 where: short stacking energy: -127.610 Base-Backbone interact. energy: 1.106 local terms energy: -139.175685 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -483.459211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.459211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.662681 (E_RNA) where: Base-Base interactions energy: -344.712 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.188 local terms energy: -142.862783 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -602.961804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.961804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540684 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.002 local terms energy: -168.398590 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.953 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: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -599.066895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908896 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.010 local terms energy: -161.642087 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -590.715612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104064 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.002 local terms energy: -165.908267 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -582.343500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.343500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.909020 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.031 local terms energy: -154.331804 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.362 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: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -534.150474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.150474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.189659 (E_RNA) where: Base-Base interactions energy: -396.843 where: short stacking energy: -144.762 Base-Backbone interact. energy: 1.133 local terms energy: -139.923410 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -510.606129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.606129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.757117 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.530 local terms energy: -130.590641 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -503.603239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.603239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.809869 (E_RNA) where: Base-Base interactions energy: -363.217 where: short stacking energy: -128.784 Base-Backbone interact. energy: -0.253 local terms energy: -144.339985 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 4.207 (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: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -504.976022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.976022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.942530 (E_RNA) where: Base-Base interactions energy: -373.187 where: short stacking energy: -140.958 Base-Backbone interact. energy: -1.479 local terms energy: -132.276301 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -498.803249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.803249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.995200 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -137.282 Base-Backbone interact. energy: 0.528 local terms energy: -125.350748 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -481.172280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.172280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.078615 (E_RNA) where: Base-Base interactions energy: -360.602 where: short stacking energy: -126.677 Base-Backbone interact. energy: 1.506 local terms energy: -123.982032 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -594.333098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698228 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.001 local terms energy: -162.670175 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -596.991265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062350 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.005 local terms energy: -157.157029 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -593.545187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.961308 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.000 local terms energy: -162.022798 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.494 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -587.107273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.107273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215255 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.003 local terms energy: -152.517878 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -530.715451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.715451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.656148 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.688 local terms energy: -134.778895 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -518.357639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.357639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.180078 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -139.575 Base-Backbone interact. energy: 3.082 local terms energy: -135.693197 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -518.353980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.353980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.528081 (E_RNA) where: Base-Base interactions energy: -377.124 where: short stacking energy: -140.407 Base-Backbone interact. energy: 1.970 local terms energy: -145.374382 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -42.782 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: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -519.415696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.415696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.852542 (E_RNA) where: Base-Base interactions energy: -384.253 where: short stacking energy: -142.539 Base-Backbone interact. energy: 1.594 local terms energy: -138.904334 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -494.040335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.040335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.965609 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.346 local terms energy: -122.389564 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 5.925 (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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -470.478301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.478301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.705020 (E_RNA) where: Base-Base interactions energy: -353.251 where: short stacking energy: -126.482 Base-Backbone interact. energy: -0.768 local terms energy: -117.686044 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -600.769261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.769261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011241 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.454 local terms energy: -172.551395 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.517 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -594.639729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189959 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.043 local terms energy: -159.249901 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.550 (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: 470 Temperature: 1.000000 Total energy: -588.130546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.130546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.331570 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.575 local terms energy: -148.294783 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -575.995984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433220 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.633 local terms energy: -152.053487 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.366 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: 470 Temperature: 1.100000 Total energy: -524.548458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.548458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775122 (E_RNA) where: Base-Base interactions energy: -382.761 where: short stacking energy: -135.627 Base-Backbone interact. energy: 0.224 local terms energy: -144.238104 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -515.129671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.207232 (E_RNA) where: Base-Base interactions energy: -385.993 where: short stacking energy: -141.585 Base-Backbone interact. energy: 4.060 local terms energy: -135.274324 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -35.619 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -508.661740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.661740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.902506 (E_RNA) where: Base-Base interactions energy: -388.620 where: short stacking energy: -141.903 Base-Backbone interact. energy: 0.222 local terms energy: -121.695461 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -511.265793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.265793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.777931 (E_RNA) where: Base-Base interactions energy: -379.108 where: short stacking energy: -134.772 Base-Backbone interact. energy: 0.660 local terms energy: -138.329687 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 5.512 (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: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -486.535991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.535991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.641030 (E_RNA) where: Base-Base interactions energy: -367.315 where: short stacking energy: -132.896 Base-Backbone interact. energy: 0.664 local terms energy: -122.990037 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 3.105 (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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -484.097178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.097178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.766798 (E_RNA) where: Base-Base interactions energy: -357.224 where: short stacking energy: -129.946 Base-Backbone interact. energy: -2.638 local terms energy: -126.904939 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -596.304767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.304767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517634 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.633 local terms energy: -161.945812 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -589.575593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092067 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.240 local terms energy: -160.855234 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -592.865648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125827 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.000 local terms energy: -155.489772 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -580.089221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.089221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.563876 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -154.310482 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -533.898514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.898514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.755885 (E_RNA) where: Base-Base interactions energy: -386.103 where: short stacking energy: -136.221 Base-Backbone interact. energy: -0.232 local terms energy: -149.420329 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -41.198 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: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -511.043777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.743058 (E_RNA) where: Base-Base interactions energy: -378.245 where: short stacking energy: -122.757 Base-Backbone interact. energy: 4.506 local terms energy: -138.004637 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -37.366 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: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -515.787959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.787959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.973903 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -145.460 Base-Backbone interact. energy: -1.180 local terms energy: -136.642766 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -501.002557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.002557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.437455 (E_RNA) where: Base-Base interactions energy: -374.070 where: short stacking energy: -132.263 Base-Backbone interact. energy: 2.666 local terms energy: -131.032996 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -472.135846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.135846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.160209 (E_RNA) where: Base-Base interactions energy: -345.913 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.873 local terms energy: -129.374266 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -463.617656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.617656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.460619 (E_RNA) where: Base-Base interactions energy: -348.243 where: short stacking energy: -130.458 Base-Backbone interact. energy: -0.177 local terms energy: -122.040547 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 6.843 (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: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -594.943267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.943267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.114882 (E_RNA) where: Base-Base interactions energy: -434.770 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.002 local terms energy: -160.342238 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -583.776262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679115 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.002 local terms energy: -151.979997 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -595.519900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354380 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.001 local terms energy: -167.612491 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -579.092321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525953 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.043 local terms energy: -154.249992 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.727 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: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -530.017095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.017095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.498520 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -145.093 Base-Backbone interact. energy: 1.050 local terms energy: -129.925506 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -524.387740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.387740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.746984 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -141.050 Base-Backbone interact. energy: 1.013 local terms energy: -129.084561 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -514.295564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.295564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400608 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -141.111 Base-Backbone interact. energy: 0.712 local terms energy: -134.490655 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -508.844742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.844742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.493788 (E_RNA) where: Base-Base interactions energy: -379.968 where: short stacking energy: -139.841 Base-Backbone interact. energy: 6.209 local terms energy: -137.734653 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -490.363469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.363469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.309368 (E_RNA) where: Base-Base interactions energy: -369.138 where: short stacking energy: -128.103 Base-Backbone interact. energy: 0.406 local terms energy: -122.577479 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -479.359265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.359265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.025562 (E_RNA) where: Base-Base interactions energy: -366.102 where: short stacking energy: -130.635 Base-Backbone interact. energy: 5.589 local terms energy: -123.512615 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 4.666 (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: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -600.390666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.390666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700715 (E_RNA) where: Base-Base interactions energy: -434.467 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.012 local terms energy: -166.221900 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -586.374876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662238 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.002 local terms energy: -158.529734 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -578.800315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.800315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.310213 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.001 local terms energy: -154.445376 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -585.325660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.325660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.944937 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.157 local terms energy: -156.011697 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -534.083674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.083674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.209234 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -136.958 Base-Backbone interact. energy: 0.891 local terms energy: -140.832081 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -35.253 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -515.261116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.261116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.843285 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -142.255 Base-Backbone interact. energy: 1.025 local terms energy: -127.615688 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -513.841523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.316633 (E_RNA) where: Base-Base interactions energy: -379.965 where: short stacking energy: -143.613 Base-Backbone interact. energy: -1.253 local terms energy: -134.098516 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 1.475 (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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -503.215199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.215199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.350039 (E_RNA) where: Base-Base interactions energy: -366.168 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.041 local terms energy: -139.141921 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -499.144792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.144792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.959595 (E_RNA) where: Base-Base interactions energy: -365.314 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.626 local terms energy: -136.020175 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -483.004019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.004019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.988769 (E_RNA) where: Base-Base interactions energy: -356.108 where: short stacking energy: -131.169 Base-Backbone interact. energy: -0.803 local terms energy: -129.078632 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -600.745173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.988684 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.128 local terms energy: -163.368872 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -582.540520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805303 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.003 local terms energy: -160.958258 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -594.528451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.528451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791769 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.240 local terms energy: -157.700073 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -570.161043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280408 (E_RNA) where: Base-Base interactions energy: -422.729 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.001 local terms energy: -147.550432 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -48.306 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -520.208447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.208447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.446067 (E_RNA) where: Base-Base interactions energy: -380.498 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.733 local terms energy: -141.215316 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -529.389199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.389199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107399 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -142.500 Base-Backbone interact. energy: 4.329 local terms energy: -139.723841 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -39.728 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: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -498.786846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.786846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.936822 (E_RNA) where: Base-Base interactions energy: -376.227 where: short stacking energy: -131.754 Base-Backbone interact. energy: 0.822 local terms energy: -124.532335 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -480.075390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.075390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.992780 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -126.819 Base-Backbone interact. energy: -1.706 local terms energy: -123.367858 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -481.602074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.602074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.432930 (E_RNA) where: Base-Base interactions energy: -359.277 where: short stacking energy: -132.657 Base-Backbone interact. energy: -0.364 local terms energy: -127.792293 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -463.194427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.194427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.691079 (E_RNA) where: Base-Base interactions energy: -359.000 where: short stacking energy: -134.836 Base-Backbone interact. energy: 0.886 local terms energy: -111.855473 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -597.022222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.022222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333219 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.002 local terms energy: -161.225529 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -47.610 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: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -593.117954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259961 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.003 local terms energy: -157.573819 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -598.630312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.630312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813764 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.211 local terms energy: -163.328862 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -574.578166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823569 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.436 local terms energy: -151.404752 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -529.232073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.232073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.263130 (E_RNA) where: Base-Base interactions energy: -382.239 where: short stacking energy: -140.678 Base-Backbone interact. energy: 2.349 local terms energy: -150.373450 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -518.652024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.652024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.485738 (E_RNA) where: Base-Base interactions energy: -384.465 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.660 local terms energy: -134.361228 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -523.758509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.758509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.254410 (E_RNA) where: Base-Base interactions energy: -396.555 where: short stacking energy: -141.784 Base-Backbone interact. energy: 5.934 local terms energy: -135.633341 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -504.789230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.789230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.407582 (E_RNA) where: Base-Base interactions energy: -379.413 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.235 local terms energy: -127.759653 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -472.207732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.207732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.106359 (E_RNA) where: Base-Base interactions energy: -343.774 where: short stacking energy: -124.336 Base-Backbone interact. energy: -1.160 local terms energy: -132.172449 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -487.247938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.247938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.162364 (E_RNA) where: Base-Base interactions energy: -350.430 where: short stacking energy: -127.826 Base-Backbone interact. energy: -0.967 local terms energy: -137.765210 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 1.914 (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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -604.451441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.451441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.748317 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.004 local terms energy: -165.913515 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -597.342910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724831 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.001 local terms energy: -169.379210 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -52.586 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -581.431163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986729 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.000 local terms energy: -156.622833 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -48.391 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: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -580.422446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.751689 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.046 local terms energy: -164.172669 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -49.434 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: 476 Temperature: 1.100000 Total energy: -521.858031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.858031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.001508 (E_RNA) where: Base-Base interactions energy: -385.692 where: short stacking energy: -140.482 Base-Backbone interact. energy: 0.202 local terms energy: -139.511607 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 3.143 (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: 476 Temperature: 1.150000 Total energy: -531.073393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.073393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.581007 (E_RNA) where: Base-Base interactions energy: -390.143 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.863 local terms energy: -140.575593 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -40.881 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -510.794519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.794519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.404410 (E_RNA) where: Base-Base interactions energy: -373.999 where: short stacking energy: -133.442 Base-Backbone interact. energy: -0.686 local terms energy: -136.719151 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -39.588 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: 476 Temperature: 1.250000 Total energy: -514.972788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.972788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.715120 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.041 local terms energy: -121.368573 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -488.712390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.712390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.747726 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -138.031 Base-Backbone interact. energy: 1.917 local terms energy: -131.491545 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 3.035 (S_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: 476 Temperature: 1.350000 Total energy: -461.253742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.253742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.816345 (E_RNA) where: Base-Base interactions energy: -340.478 where: short stacking energy: -128.855 Base-Backbone interact. energy: -1.182 local terms energy: -128.156131 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 8.563 (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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -592.244106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.442453 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.007 local terms energy: -155.072597 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -589.741694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.741694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919505 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.134 local terms energy: -154.522382 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.178 (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: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -579.928588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942821 (E_RNA) where: Base-Base interactions energy: -421.838 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.000 local terms energy: -158.104595 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -584.402381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.604939 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.002 local terms energy: -158.553646 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -524.242408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.242408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.903161 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -146.313 Base-Backbone interact. energy: 0.090 local terms energy: -149.339534 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -531.764910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.764910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.218484 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -141.670 Base-Backbone interact. energy: 2.336 local terms energy: -145.392972 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -40.444 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: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -520.021393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.021393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275243 (E_RNA) where: Base-Base interactions energy: -375.399 where: short stacking energy: -131.358 Base-Backbone interact. energy: -1.094 local terms energy: -143.782295 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -38.541 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: 477 Temperature: 1.250000 Total energy: -489.461221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.461221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.898085 (E_RNA) where: Base-Base interactions energy: -376.347 where: short stacking energy: -135.349 Base-Backbone interact. energy: -0.398 local terms energy: -115.192812 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -503.055170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.055170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.535460 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -141.781 Base-Backbone interact. energy: 4.487 local terms energy: -109.346039 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -478.944408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.944408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.871894 (E_RNA) where: Base-Base interactions energy: -361.411 where: short stacking energy: -131.061 Base-Backbone interact. energy: 3.386 local terms energy: -126.846159 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -582.798657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.798657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074698 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.006 local terms energy: -156.658635 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -592.007141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675681 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.002 local terms energy: -159.749435 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.925 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: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -593.585176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864154 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.124 local terms energy: -160.792953 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -576.980286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.980286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201450 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.005 local terms energy: -144.239871 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -554.133354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.133354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.819524 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -146.479 Base-Backbone interact. energy: 0.543 local terms energy: -144.637017 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -511.586055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.586055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.488935 (E_RNA) where: Base-Base interactions energy: -380.550 where: short stacking energy: -138.828 Base-Backbone interact. energy: 1.062 local terms energy: -133.749071 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -525.353951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.353951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.173636 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -136.355 Base-Backbone interact. energy: -1.144 local terms energy: -140.951343 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -507.284326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.284326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.639648 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.069 local terms energy: -130.815007 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -502.170934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.170934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510590 (E_RNA) where: Base-Base interactions energy: -377.286 where: short stacking energy: -139.363 Base-Backbone interact. energy: 1.008 local terms energy: -126.232208 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -483.571694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.571694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.791957 (E_RNA) where: Base-Base interactions energy: -363.485 where: short stacking energy: -126.477 Base-Backbone interact. energy: -1.321 local terms energy: -119.985691 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -586.480973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749092 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.001 local terms energy: -158.523493 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -589.304448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487090 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -158.851 Base-Backbone interact. energy: 1.003 local terms energy: -154.681874 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.548 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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -591.760078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.760078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017041 (E_RNA) where: Base-Base interactions energy: -428.479 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.041 local terms energy: -163.496267 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.518 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -586.628847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866681 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.000 local terms energy: -158.906766 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -47.004 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: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -543.458978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.458978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.071483 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -149.835 Base-Backbone interact. energy: -1.465 local terms energy: -146.938033 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 2.613 (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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -519.945084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.945084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.990800 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -131.948 Base-Backbone interact. energy: -0.175 local terms energy: -146.440753 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -504.784715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.784715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.470499 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -135.778 Base-Backbone interact. energy: 0.675 local terms energy: -137.211346 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -507.327495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.327495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.033209 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.710 local terms energy: -129.532395 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -482.067094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.067094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.389731 (E_RNA) where: Base-Base interactions energy: -384.253 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.722 local terms energy: -98.587032 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -467.283224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.283224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726624 (E_RNA) where: Base-Base interactions energy: -347.242 where: short stacking energy: -123.846 Base-Backbone interact. energy: 0.349 local terms energy: -127.833128 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -605.414139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.766436 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.001 local terms energy: -171.472556 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -588.654615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.654615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859976 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.289 local terms energy: -156.328216 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.664 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -592.710037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025714 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.001 local terms energy: -146.886955 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -51.404 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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -589.779367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.779367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025788 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.125 local terms energy: -164.785401 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -527.709688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.623057 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -130.887 Base-Backbone interact. energy: 0.759 local terms energy: -144.993305 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -531.759408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.528540 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -144.082 Base-Backbone interact. energy: 1.637 local terms energy: -126.626864 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -42.135 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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -505.690712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.690712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.554960 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.458 local terms energy: -125.201970 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -491.222798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.222798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.741612 (E_RNA) where: Base-Base interactions energy: -354.478 where: short stacking energy: -132.608 Base-Backbone interact. energy: -0.366 local terms energy: -140.897710 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -497.415153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.415153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.316734 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -132.504 Base-Backbone interact. energy: 0.260 local terms energy: -116.287742 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -461.156644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.156644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.712347 (E_RNA) where: Base-Base interactions energy: -338.680 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.088 local terms energy: -123.944034 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -590.120751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.120751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634550 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.003 local terms energy: -157.815816 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -596.024626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545168 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.156 local terms energy: -168.614450 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -51.958 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: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -589.649724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.964517 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.002 local terms energy: -153.198565 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -50.252 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: 481 Temperature: 1.050000 Total energy: -539.274502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.274502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.714063 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.912 local terms energy: -134.672464 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -577.017562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341530 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.042 local terms energy: -153.164782 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -524.242749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.242749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.572433 (E_RNA) where: Base-Base interactions energy: -384.093 where: short stacking energy: -138.014 Base-Backbone interact. energy: 0.739 local terms energy: -142.219151 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -513.698394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.698394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.459265 (E_RNA) where: Base-Base interactions energy: -374.015 where: short stacking energy: -140.025 Base-Backbone interact. energy: 2.994 local terms energy: -145.438943 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -507.192486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.192486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930817 (E_RNA) where: Base-Base interactions energy: -386.539 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.019 local terms energy: -121.838198 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -483.283493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.283493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.561103 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -123.165 Base-Backbone interact. energy: -1.334 local terms energy: -125.011366 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -481.318975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.318975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.403938 (E_RNA) where: Base-Base interactions energy: -360.781 where: short stacking energy: -134.214 Base-Backbone interact. energy: -1.321 local terms energy: -120.302333 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -597.939317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084721 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.001 local terms energy: -163.199243 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -592.744499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911762 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.001 local terms energy: -163.479398 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -591.443101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585822 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.000 local terms energy: -161.551828 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -538.973184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.973184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.512680 (E_RNA) where: Base-Base interactions energy: -403.935 where: short stacking energy: -141.552 Base-Backbone interact. energy: 0.361 local terms energy: -135.939186 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -37.858 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: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -570.878546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.878546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156802 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.576 local terms energy: -155.027105 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -532.103334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.103334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.328809 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -147.602 Base-Backbone interact. energy: 2.336 local terms energy: -125.186627 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -41.459 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: 482 Temperature: 1.200000 Total energy: -523.258380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.258380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986670 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -139.723 Base-Backbone interact. energy: 2.019 local terms energy: -138.321063 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -510.740426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.740426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129049 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -140.296 Base-Backbone interact. energy: 2.608 local terms energy: -140.457938 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -469.370032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.370032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.754392 (E_RNA) where: Base-Base interactions energy: -350.986 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.323 local terms energy: -121.445559 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 3.384 (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: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -469.582425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.582425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.826975 (E_RNA) where: Base-Base interactions energy: -345.238 where: short stacking energy: -125.128 Base-Backbone interact. energy: -0.178 local terms energy: -126.411385 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -36.404 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: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -604.338395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.338395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.445634 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.002 local terms energy: -168.826961 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -604.593829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.593829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045750 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.001 local terms energy: -172.289601 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.823 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: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -593.331544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.331544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.747898 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.005 local terms energy: -158.890480 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -51.860 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -569.061497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.061497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.382802 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.001 local terms energy: -149.274494 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -532.780885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.211271 (E_RNA) where: Base-Base interactions energy: -391.032 where: short stacking energy: -140.622 Base-Backbone interact. energy: -2.036 local terms energy: -140.143346 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -523.823943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.823943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.231794 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -144.691 Base-Backbone interact. energy: 1.253 local terms energy: -129.049242 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -528.884550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.884550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.254902 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -141.318 Base-Backbone interact. energy: -1.825 local terms energy: -143.443217 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -489.964208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.964208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.705411 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -137.610 Base-Backbone interact. energy: -0.103 local terms energy: -115.478412 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -505.997104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.997104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.543361 (E_RNA) where: Base-Base interactions energy: -383.414 where: short stacking energy: -142.225 Base-Backbone interact. energy: 0.923 local terms energy: -125.546695 where: bonds (distance) C4'-P energy: -8.599 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -469.602516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.602516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.837932 (E_RNA) where: Base-Base interactions energy: -346.160 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.270 local terms energy: -125.407369 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -597.315746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669396 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.257 local terms energy: -164.054794 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -591.345508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.101149 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.124 local terms energy: -156.740033 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -587.019726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.019726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435146 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.001 local terms energy: -154.819615 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -586.675476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.675476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992531 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.001 local terms energy: -154.175369 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -537.112518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.112518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025527 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -148.310 Base-Backbone interact. energy: 1.739 local terms energy: -139.155053 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -524.169606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.169606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.238366 (E_RNA) where: Base-Base interactions energy: -383.034 where: short stacking energy: -137.117 Base-Backbone interact. energy: 0.699 local terms energy: -142.903286 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -494.980163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884904 (E_RNA) where: Base-Base interactions energy: -365.165 where: short stacking energy: -132.342 Base-Backbone interact. energy: 2.801 local terms energy: -137.521495 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 4.905 (S_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: -523.924680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.924680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.332728 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.681 local terms energy: -138.744966 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -39.874 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: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -485.578655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.578655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.499721 (E_RNA) where: Base-Base interactions energy: -353.085 where: short stacking energy: -137.604 Base-Backbone interact. energy: 0.170 local terms energy: -136.584962 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -471.798478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.548891 (E_RNA) where: Base-Base interactions energy: -357.548 where: short stacking energy: -136.888 Base-Backbone interact. energy: 0.961 local terms energy: -121.962107 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -599.988462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.128548 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.000 local terms energy: -161.172435 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -585.235221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644458 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.001 local terms energy: -157.436619 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -45.813 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: 485 Temperature: 1.000000 Total energy: -584.462874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.640378 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.622 local terms energy: -151.345795 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -584.479321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237352 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.082 local terms energy: -163.303008 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -51.430 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: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -525.033465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.033465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.659177 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -136.118 Base-Backbone interact. energy: 1.918 local terms energy: -139.037244 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -500.797154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.797154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.455843 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -129.309 Base-Backbone interact. energy: -0.754 local terms energy: -127.822348 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -534.458498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.458498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.905923 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -148.682 Base-Backbone interact. energy: 2.178 local terms energy: -127.702296 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -507.934423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.355433 (E_RNA) where: Base-Base interactions energy: -362.650 where: short stacking energy: -135.110 Base-Backbone interact. energy: -1.581 local terms energy: -145.124669 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -449.898424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.898424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.431138 (E_RNA) where: Base-Base interactions energy: -344.137 where: short stacking energy: -118.578 Base-Backbone interact. energy: 0.980 local terms energy: -110.273871 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -490.306100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.306100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.388778 (E_RNA) where: Base-Base interactions energy: -367.508 where: short stacking energy: -134.660 Base-Backbone interact. energy: -0.537 local terms energy: -128.343910 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -602.144369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.144369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450114 (E_RNA) where: Base-Base interactions energy: -436.847 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.045 local terms energy: -165.558205 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -592.343163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.343163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.692362 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.122 local terms energy: -161.029457 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -50.257 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -586.758215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112526 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.001 local terms energy: -161.610896 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -582.981917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.981917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.135026 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.042 local terms energy: -151.470662 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.347 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: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -523.976119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.976119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.814882 (E_RNA) where: Base-Base interactions energy: -385.408 where: short stacking energy: -138.548 Base-Backbone interact. energy: 2.821 local terms energy: -142.227479 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -512.599791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.599791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.948935 (E_RNA) where: Base-Base interactions energy: -383.454 where: short stacking energy: -131.668 Base-Backbone interact. energy: 1.008 local terms energy: -131.428143 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -515.014949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.014949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.368664 (E_RNA) where: Base-Base interactions energy: -381.586 where: short stacking energy: -133.903 Base-Backbone interact. energy: -1.019 local terms energy: -133.763788 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -501.514221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.514221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.858260 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -131.111 Base-Backbone interact. energy: 1.486 local terms energy: -131.796172 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 1.344 (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: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -509.324485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.324485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.079730 (E_RNA) where: Base-Base interactions energy: -386.613 where: short stacking energy: -136.092 Base-Backbone interact. energy: -1.585 local terms energy: -124.881587 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -453.012440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.012440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.284855 (E_RNA) where: Base-Base interactions energy: -336.012 where: short stacking energy: -122.706 Base-Backbone interact. energy: 0.994 local terms energy: -121.266537 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -605.379566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.572525 (E_RNA) where: Base-Base interactions energy: -440.771 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.000 local terms energy: -164.800901 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -50.678 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -600.095327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381992 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.003 local terms energy: -165.528038 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -581.178557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.178557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414126 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.002 local terms energy: -161.769571 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.508 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -584.128790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410067 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.124 local terms energy: -151.057267 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -540.004276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.004276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.656242 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -140.395 Base-Backbone interact. energy: 0.793 local terms energy: -133.014520 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -39.046 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: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -509.681022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.681022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.760075 (E_RNA) where: Base-Base interactions energy: -377.788 where: short stacking energy: -144.168 Base-Backbone interact. energy: -0.282 local terms energy: -133.690453 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -508.425019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.425019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.403926 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.205 local terms energy: -128.342894 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -493.428919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.428919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.091546 (E_RNA) where: Base-Base interactions energy: -371.550 where: short stacking energy: -138.035 Base-Backbone interact. energy: 0.175 local terms energy: -123.716385 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -490.071823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.071823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.321960 (E_RNA) where: Base-Base interactions energy: -358.749 where: short stacking energy: -131.195 Base-Backbone interact. energy: -1.958 local terms energy: -131.614936 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 2.250 (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: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -482.015416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.015416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.626417 (E_RNA) where: Base-Base interactions energy: -355.002 where: short stacking energy: -119.547 Base-Backbone interact. energy: 1.555 local terms energy: -130.179091 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -601.028171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.028171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133737 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.003 local terms energy: -159.647529 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -599.243968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.577754 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.001 local terms energy: -162.488012 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -586.951053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817085 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.002 local terms energy: -159.619189 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -581.892516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021927 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.001 local terms energy: -153.627251 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.995 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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -530.205900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.205900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.564930 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -144.558 Base-Backbone interact. energy: -1.585 local terms energy: -152.742752 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 5.359 (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: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -516.640365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.235270 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -131.269 Base-Backbone interact. energy: -0.611 local terms energy: -130.260513 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -517.642081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.642081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.457220 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -138.497 Base-Backbone interact. energy: 1.064 local terms energy: -140.640684 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -502.986097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.986097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.486113 (E_RNA) where: Base-Base interactions energy: -375.255 where: short stacking energy: -129.903 Base-Backbone interact. energy: 0.655 local terms energy: -128.886596 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.939 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: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -479.861815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.861815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.718522 (E_RNA) where: Base-Base interactions energy: -354.313 where: short stacking energy: -138.114 Base-Backbone interact. energy: 0.765 local terms energy: -130.170836 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -467.179662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.179662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.378381 (E_RNA) where: Base-Base interactions energy: -344.872 where: short stacking energy: -134.368 Base-Backbone interact. energy: -1.171 local terms energy: -123.334647 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -607.606502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.606502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846603 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.001 local terms energy: -174.717812 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -51.459 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -596.885801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.102865 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.002 local terms energy: -158.795716 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -581.650472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.650472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.062648 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.130 local terms energy: -162.544156 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -546.099089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.099089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812172 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -147.420 Base-Backbone interact. energy: -2.513 local terms energy: -138.565437 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -40.235 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -566.499291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.824813 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.002 local terms energy: -148.990918 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -48.738 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -514.269957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.269957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.820118 (E_RNA) where: Base-Base interactions energy: -394.428 where: short stacking energy: -141.539 Base-Backbone interact. energy: 6.442 local terms energy: -127.834986 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 1.550 (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: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -519.308322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.308322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.599590 (E_RNA) where: Base-Base interactions energy: -387.977 where: short stacking energy: -138.622 Base-Backbone interact. energy: 4.895 local terms energy: -138.395109 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -502.860429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.248663 (E_RNA) where: Base-Base interactions energy: -375.415 where: short stacking energy: -134.714 Base-Backbone interact. energy: -0.251 local terms energy: -130.582863 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 3.388 (S_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: 489 Temperature: 1.300000 Total energy: -488.446397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.446397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.407569 (E_RNA) where: Base-Base interactions energy: -359.964 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.688 local terms energy: -128.756164 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -39.562 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: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -485.039107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.039107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.199517 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -127.313 Base-Backbone interact. energy: 0.347 local terms energy: -112.764031 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -599.756662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549263 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.353 local terms energy: -161.928300 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -591.896390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123567 (E_RNA) where: Base-Base interactions energy: -434.418 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.001 local terms energy: -157.704604 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -586.844190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.986287 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -162.056 Base-Backbone interact. energy: 0.300 local terms energy: -158.037199 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.763 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -553.498310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.498310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432260 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.182 local terms energy: -138.248227 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -39.681 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: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -570.620399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.018626 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.001 local terms energy: -146.753055 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -516.927650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.927650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.236514 (E_RNA) where: Base-Base interactions energy: -377.752 where: short stacking energy: -145.030 Base-Backbone interact. energy: 1.188 local terms energy: -142.672656 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -516.275108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.734447 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.351 local terms energy: -122.794457 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -39.247 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: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -492.392559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.392559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.638708 (E_RNA) where: Base-Base interactions energy: -364.848 where: short stacking energy: -134.508 Base-Backbone interact. energy: 0.379 local terms energy: -129.169824 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 1.246 (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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -492.129878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.129878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.815347 (E_RNA) where: Base-Base interactions energy: -357.860 where: short stacking energy: -138.028 Base-Backbone interact. energy: 2.443 local terms energy: -141.398593 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -459.545819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.545819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.441282 (E_RNA) where: Base-Base interactions energy: -337.571 where: short stacking energy: -126.946 Base-Backbone interact. energy: 1.404 local terms energy: -128.273730 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -604.206022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643390 (E_RNA) where: Base-Base interactions energy: -433.487 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.001 local terms energy: -171.155892 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -49.938 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: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -600.953019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012269 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.002 local terms energy: -162.913534 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -583.532771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104259 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.005 local terms energy: -153.848010 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -46.545 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: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -585.552884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794374 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.001 local terms energy: -157.833427 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -521.298483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.298483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.025342 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.409 local terms energy: -140.953246 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 3.727 (S_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: 491 Temperature: 1.150000 Total energy: -515.622913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.622913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.970076 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -147.065 Base-Backbone interact. energy: -0.225 local terms energy: -132.998179 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 1.347 (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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -523.033232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.033232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730028 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -136.269 Base-Backbone interact. energy: 1.409 local terms energy: -138.143175 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -492.563494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.563494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.378022 (E_RNA) where: Base-Base interactions energy: -368.734 where: short stacking energy: -129.429 Base-Backbone interact. energy: 1.143 local terms energy: -127.786523 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 2.815 (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: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -489.521244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.521244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.367473 (E_RNA) where: Base-Base interactions energy: -368.797 where: short stacking energy: -136.047 Base-Backbone interact. energy: 0.975 local terms energy: -127.545702 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -473.226972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.585172 (E_RNA) where: Base-Base interactions energy: -359.139 where: short stacking energy: -132.204 Base-Backbone interact. energy: -0.345 local terms energy: -121.101610 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -595.601415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.601415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.694024 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.002 local terms energy: -158.916008 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.580 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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -601.858182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.006599 (E_RNA) where: Base-Base interactions energy: -438.972 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.001 local terms energy: -163.033600 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -592.636162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932248 (E_RNA) where: Base-Base interactions energy: -431.200 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.157 local terms energy: -161.575627 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -49.128 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: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -584.870106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078446 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.007 local terms energy: -153.306929 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -519.060456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.060456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.814221 (E_RNA) where: Base-Base interactions energy: -381.090 where: short stacking energy: -141.513 Base-Backbone interact. energy: 0.021 local terms energy: -138.744909 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -40.830 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: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -505.141742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.141742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.239766 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -135.070 Base-Backbone interact. energy: 3.044 local terms energy: -133.518939 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -497.199084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.199084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.981285 (E_RNA) where: Base-Base interactions energy: -375.945 where: short stacking energy: -134.715 Base-Backbone interact. energy: 0.060 local terms energy: -128.096906 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -503.902078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.902078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.881888 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.370 local terms energy: -127.355043 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -486.061647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.061647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.050939 (E_RNA) where: Base-Base interactions energy: -360.953 where: short stacking energy: -133.405 Base-Backbone interact. energy: 6.164 local terms energy: -136.261906 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -481.082736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.082736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.232032 (E_RNA) where: Base-Base interactions energy: -356.899 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.254 local terms energy: -128.079051 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 4.149 (S_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: 493 Temperature: 0.900000 Total energy: -599.515821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.515821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276449 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.283 local terms energy: -162.334262 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -591.677279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978513 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.003 local terms energy: -162.168420 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -49.995 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: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -592.348074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.348074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797535 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.000 local terms energy: -160.988527 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -49.454 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -543.256504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.256504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.503274 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -146.065 Base-Backbone interact. energy: 0.532 local terms energy: -150.548313 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -573.332693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.332693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917968 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.002 local terms energy: -153.325994 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -522.195988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.195988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.163484 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.922 local terms energy: -136.115897 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -37.742 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -504.761542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.761542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.392473 (E_RNA) where: Base-Base interactions energy: -366.134 where: short stacking energy: -131.347 Base-Backbone interact. energy: 1.148 local terms energy: -142.406401 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 2.631 (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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -510.748993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.748993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.853483 (E_RNA) where: Base-Base interactions energy: -373.851 where: short stacking energy: -130.594 Base-Backbone interact. energy: 0.599 local terms energy: -138.601556 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -40.426 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: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -510.234793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.234793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.415929 (E_RNA) where: Base-Base interactions energy: -394.225 where: short stacking energy: -142.715 Base-Backbone interact. energy: 5.178 local terms energy: -122.854487 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -470.795864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.795864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.183391 (E_RNA) where: Base-Base interactions energy: -348.130 where: short stacking energy: -123.941 Base-Backbone interact. energy: -1.081 local terms energy: -127.972052 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 6.388 (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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -596.771953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391389 (E_RNA) where: Base-Base interactions energy: -434.727 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.001 local terms energy: -162.663185 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -52.760 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: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -596.059462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436187 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.003 local terms energy: -156.730187 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -591.473710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.473710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642197 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.001 local terms energy: -158.595583 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.305 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: 494 Temperature: 1.050000 Total energy: -528.941351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.941351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.567494 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -143.225 Base-Backbone interact. energy: -1.969 local terms energy: -141.911228 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -570.066136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699867 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.468 local terms energy: -149.306644 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -48.996 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: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -518.740544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.740544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.072730 (E_RNA) where: Base-Base interactions energy: -383.622 where: short stacking energy: -139.727 Base-Backbone interact. energy: 1.125 local terms energy: -137.576105 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -516.947663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.947663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.902144 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -135.177 Base-Backbone interact. energy: -0.490 local terms energy: -146.296327 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -495.230650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.230650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.325343 (E_RNA) where: Base-Base interactions energy: -363.780 where: short stacking energy: -125.242 Base-Backbone interact. energy: -1.508 local terms energy: -131.037453 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -500.810196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.810196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.217671 (E_RNA) where: Base-Base interactions energy: -381.325 where: short stacking energy: -133.223 Base-Backbone interact. energy: 0.343 local terms energy: -121.769044 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -450.706941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.706941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.510957 (E_RNA) where: Base-Base interactions energy: -345.164 where: short stacking energy: -126.363 Base-Backbone interact. energy: -0.554 local terms energy: -109.793575 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -601.043087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.043087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506635 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.000 local terms energy: -164.285526 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -602.577639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.813405 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.001 local terms energy: -166.899097 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -595.555296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.555296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.958591 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.014 local terms energy: -164.596813 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -530.440533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.440533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261739 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -138.271 Base-Backbone interact. energy: 1.037 local terms energy: -145.852422 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -39.985 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: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -570.257799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642588 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.290 local terms energy: -156.158787 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -47.821 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: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -523.132582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.132582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.413348 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -141.585 Base-Backbone interact. energy: -2.313 local terms energy: -128.943198 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 3.281 (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: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -494.701445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.701445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.290377 (E_RNA) where: Base-Base interactions energy: -365.415 where: short stacking energy: -127.653 Base-Backbone interact. energy: -1.359 local terms energy: -131.516743 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -491.808713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.808713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.733506 (E_RNA) where: Base-Base interactions energy: -359.920 where: short stacking energy: -128.485 Base-Backbone interact. energy: -0.650 local terms energy: -136.163593 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -502.289778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.289778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.978434 (E_RNA) where: Base-Base interactions energy: -382.375 where: short stacking energy: -140.044 Base-Backbone interact. energy: -0.616 local terms energy: -120.093235 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -440.218288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.218288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.164930 (E_RNA) where: Base-Base interactions energy: -330.753 where: short stacking energy: -125.271 Base-Backbone interact. energy: 1.888 local terms energy: -119.299230 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -603.350858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.350858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.715228 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.239 local terms energy: -168.573327 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -600.659159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.659159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945335 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.019 local terms energy: -174.942112 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -600.161731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524070 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.001 local terms energy: -167.397989 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.884 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: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -527.351531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.351531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.594602 (E_RNA) where: Base-Base interactions energy: -389.146 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.431 local terms energy: -138.587753 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -584.181751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.181751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.747846 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.042 local terms energy: -157.011436 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -527.621392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.621392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.477179 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.792 local terms energy: -137.097661 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -504.545241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.545241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.326111 (E_RNA) where: Base-Base interactions energy: -365.317 where: short stacking energy: -130.662 Base-Backbone interact. energy: 1.344 local terms energy: -142.353561 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 1.781 (S_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: 496 Temperature: 1.250000 Total energy: -491.953450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.953450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.824696 (E_RNA) where: Base-Base interactions energy: -355.048 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.710 local terms energy: -139.530361 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -495.233289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.947112 (E_RNA) where: Base-Base interactions energy: -367.736 where: short stacking energy: -136.633 Base-Backbone interact. energy: 1.332 local terms energy: -129.543602 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -434.295454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.295454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.009164 (E_RNA) where: Base-Base interactions energy: -328.587 where: short stacking energy: -121.047 Base-Backbone interact. energy: -0.087 local terms energy: -109.335092 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -601.423935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.652053 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.002 local terms energy: -161.010778 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.699 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: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -597.842736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.842736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158565 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.588 local terms energy: -163.883730 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -593.236987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.814827 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.272 local terms energy: -168.580761 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -591.593011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.593011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841969 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.005 local terms energy: -162.275107 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -52.441 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -511.888343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.888343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.095517 (E_RNA) where: Base-Base interactions energy: -381.154 where: short stacking energy: -142.038 Base-Backbone interact. energy: 0.170 local terms energy: -132.884658 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -531.089243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.089243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.122053 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.166 local terms energy: -148.076594 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -527.109881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.109881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.596134 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -141.759 Base-Backbone interact. energy: 0.145 local terms energy: -137.477111 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -40.895 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: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -489.562513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.562513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.108547 (E_RNA) where: Base-Base interactions energy: -373.919 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.301 local terms energy: -117.126575 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.546 (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: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -479.939038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.939038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.935105 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -135.774 Base-Backbone interact. energy: -0.871 local terms energy: -118.763699 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -432.669040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.669040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.459422 (E_RNA) where: Base-Base interactions energy: -328.810 where: short stacking energy: -111.595 Base-Backbone interact. energy: 0.988 local terms energy: -113.637197 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -602.988474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.988474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.726972 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.046 local terms energy: -168.420129 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -51.004 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: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -595.313591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.471424 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.002 local terms energy: -167.515085 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -587.032057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.290163 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.002 local terms energy: -159.477967 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -586.631794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023649 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.239 local terms energy: -167.222775 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -525.592789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.592789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592650 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -147.081 Base-Backbone interact. energy: 1.311 local terms energy: -135.760106 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -36.510 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: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -504.663299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.663299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.539189 (E_RNA) where: Base-Base interactions energy: -367.461 where: short stacking energy: -133.252 Base-Backbone interact. energy: 0.922 local terms energy: -145.590268 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -512.217915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.217915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.361995 (E_RNA) where: Base-Base interactions energy: -380.593 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.872 local terms energy: -131.896487 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -494.120525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.120525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.948919 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -139.992 Base-Backbone interact. energy: 0.696 local terms energy: -124.056548 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -37.931 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: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -473.027267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.027267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.771007 (E_RNA) where: Base-Base interactions energy: -354.475 where: short stacking energy: -124.492 Base-Backbone interact. energy: -1.941 local terms energy: -117.355884 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -34.438 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: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -422.924555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.924555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.115059 (E_RNA) where: Base-Base interactions energy: -323.401 where: short stacking energy: -118.393 Base-Backbone interact. energy: 1.032 local terms energy: -104.745478 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -603.767805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.116106 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.001 local terms energy: -165.821979 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -594.914787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.460833 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.077 local terms energy: -163.592027 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -591.225749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472204 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.157 local terms energy: -162.843855 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -584.837634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.104229 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.181 local terms energy: -157.442436 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.794 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: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -542.672979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.672979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.724862 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -150.973 Base-Backbone interact. energy: 1.862 local terms energy: -150.132049 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -526.134337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.134337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.398376 (E_RNA) where: Base-Base interactions energy: -393.702 where: short stacking energy: -141.659 Base-Backbone interact. energy: -1.625 local terms energy: -131.071519 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -37.334 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: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -496.109212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.109212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.047916 (E_RNA) where: Base-Base interactions energy: -385.963 where: short stacking energy: -140.441 Base-Backbone interact. energy: -2.062 local terms energy: -114.021253 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -499.181226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.181226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.658605 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.032 local terms energy: -127.069728 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -466.076839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.076839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.072165 (E_RNA) where: Base-Base interactions energy: -360.159 where: short stacking energy: -128.816 Base-Backbone interact. energy: 1.732 local terms energy: -111.645646 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -442.785083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.785083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.646478 (E_RNA) where: Base-Base interactions energy: -332.846 where: short stacking energy: -112.885 Base-Backbone interact. energy: 2.920 local terms energy: -120.477598 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -603.387942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.387942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606398 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.000 local terms energy: -164.478680 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -590.849175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.849175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.091245 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.001 local terms energy: -162.000619 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -583.469190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.860577 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.240 local terms energy: -164.703425 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -576.382708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.382708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929778 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.291 local terms energy: -148.009875 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -51.614 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: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -536.429289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.429289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245730 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -148.827 Base-Backbone interact. energy: 4.641 local terms energy: -135.736335 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -40.471 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: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -548.205084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.772968 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -147.222 Base-Backbone interact. energy: 1.610 local terms energy: -143.770585 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -40.665 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: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -494.736235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.736235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.943762 (E_RNA) where: Base-Base interactions energy: -363.723 where: short stacking energy: -136.543 Base-Backbone interact. energy: 0.999 local terms energy: -135.407693 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -496.543270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.543270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.603660 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -135.162 Base-Backbone interact. energy: -1.926 local terms energy: -140.908355 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -418.224179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.224179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.055949 (E_RNA) where: Base-Base interactions energy: -323.660 where: short stacking energy: -110.621 Base-Backbone interact. energy: 1.803 local terms energy: -103.199211 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 6.832 (S_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: 500 Temperature: 1.350000 Total energy: -448.724293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.724293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.584486 (E_RNA) where: Base-Base interactions energy: -326.417 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.369 local terms energy: -126.799027 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -33.416 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: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -602.950256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433582 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.001 local terms energy: -159.420585 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.061 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: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -599.256488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.256488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485485 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.000 local terms energy: -164.060230 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.229 (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: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -597.775512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.775512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009209 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.001 local terms energy: -165.307295 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -579.729507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.922542 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.001 local terms energy: -153.567554 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -48.855 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: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -547.060835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.060835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.329370 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -151.966 Base-Backbone interact. energy: -1.154 local terms energy: -143.985086 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -41.044 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: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -519.893939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.893939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.435725 (E_RNA) where: Base-Base interactions energy: -377.179 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.926 local terms energy: -142.331416 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -511.401563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.401563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114235 (E_RNA) where: Base-Base interactions energy: -368.269 where: short stacking energy: -136.956 Base-Backbone interact. energy: 0.118 local terms energy: -145.201668 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -492.330959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.330959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.448483 (E_RNA) where: Base-Base interactions energy: -367.143 where: short stacking energy: -132.608 Base-Backbone interact. energy: 1.948 local terms energy: -131.252941 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -432.502163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.502163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.769691 (E_RNA) where: Base-Base interactions energy: -331.110 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.788 local terms energy: -105.871271 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -459.288739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.288739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844978 (E_RNA) where: Base-Base interactions energy: -363.940 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.030 local terms energy: -107.067843 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 11.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17937918 moves confirmed later: 18217288 all moves confirmed: 36155206 percent of confirmed moves: 4.519401 current total energy: -570.378033 recalc. total energy: -570.378033 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14170879 moves confirmed later: 14357672 all moves confirmed: 28528551 percent of confirmed moves: 3.566069 current total energy: -567.035785 recalc. total energy: -567.035785 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14227158 moves confirmed later: 14421830 all moves confirmed: 28648988 percent of confirmed moves: 3.581123 current total energy: -552.328737 recalc. total energy: -552.328737 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14212228 moves confirmed later: 14408734 all moves confirmed: 28620962 percent of confirmed moves: 3.577620 current total energy: -540.847390 recalc. total energy: -540.847390 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15317181 moves confirmed later: 15554398 all moves confirmed: 30871579 percent of confirmed moves: 3.858947 current total energy: -465.990158 recalc. total energy: -465.990158 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17314475 moves confirmed later: 17579858 all moves confirmed: 34894333 percent of confirmed moves: 4.361792 current total energy: -485.372477 recalc. total energy: -485.372477 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15622269 moves confirmed later: 15865760 all moves confirmed: 31488029 percent of confirmed moves: 3.936004 current total energy: -459.872293 recalc. total energy: -459.872293 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16678875 moves confirmed later: 16943020 all moves confirmed: 33621895 percent of confirmed moves: 4.202737 current total energy: -435.746572 recalc. total energy: -435.746572 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 17398525 moves confirmed later: 17668025 all moves confirmed: 35066550 percent of confirmed moves: 4.383319 current total energy: -366.914943 recalc. total energy: -366.914943 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16972593 moves confirmed later: 17238724 all moves confirmed: 34211317 percent of confirmed moves: 4.276415 current total energy: -380.168423 recalc. total energy: -380.168423 out arg RESULTS//1/ID_470-5473a6de_01 Time of doing 8000000 iterations: 8650.447 seconds