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/H209-e8dfd501/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H209-e8dfd501/inputs/seq.fa: 2 curr_seq: _AGUGCUGGGAUUAUAGGUGUA_ curr_seq: _UACACCUAUAAUCCCAGCACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUGCUGGGAUUAUAGGUGUA chainId: B, chainSeq: UACACCUAUAAUCCCAGCACU 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/H209-e8dfd501/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H209-e8dfd501/inputs/seq.fa: 2 curr_seq: _AGUGCUGGGAUUAUAGGUGUA_ curr_seq: _UACACCUAUAAUCCCAGCACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUGCUGGGAUUAUAGGUGUA chainId: B, chainSeq: UACACCUAUAAUCCCAGCACU 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/H209-e8dfd501/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H209-e8dfd501/inputs/seq.fa: 2 curr_seq: _AGUGCUGGGAUUAUAGGUGUA_ curr_seq: _UACACCUAUAAUCCCAGCACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUGCUGGGAUUAUAGGUGUA chainId: B, chainSeq: UACACCUAUAAUCCCAGCACU 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/H209-e8dfd501/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H209-e8dfd501/inputs/seq.fa: 2 curr_seq: _AGUGCUGGGAUUAUAGGUGUA_ curr_seq: _UACACCUAUAAUCCCAGCACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUGCUGGGAUUAUAGGUGUA chainId: B, chainSeq: UACACCUAUAAUCCCAGCACU 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/H209-e8dfd501/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H209-e8dfd501/inputs/seq.fa: 2 curr_seq: _AGUGCUGGGAUUAUAGGUGUA_ curr_seq: _UACACCUAUAAUCCCAGCACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUGCUGGGAUUAUAGGUGUA chainId: B, chainSeq: UACACCUAUAAUCCCAGCACU 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/H209-e8dfd501/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H209-e8dfd501/inputs/seq.fa: 2 curr_seq: _AGUGCUGGGAUUAUAGGUGUA_ curr_seq: _UACACCUAUAAUCCCAGCACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUGCUGGGAUUAUAGGUGUA chainId: B, chainSeq: UACACCUAUAAUCCCAGCACU 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/H209-e8dfd501/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H209-e8dfd501/inputs/seq.fa: 2 curr_seq: _AGUGCUGGGAUUAUAGGUGUA_ curr_seq: _UACACCUAUAAUCCCAGCACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUGCUGGGAUUAUAGGUGUA chainId: B, chainSeq: UACACCUAUAAUCCCAGCACU 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/H209-e8dfd501/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H209-e8dfd501/inputs/seq.fa: 2 curr_seq: _AGUGCUGGGAUUAUAGGUGUA_ curr_seq: _UACACCUAUAAUCCCAGCACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUGCUGGGAUUAUAGGUGUA chainId: B, chainSeq: UACACCUAUAAUCCCAGCACU 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/H209-e8dfd501/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H209-e8dfd501/inputs/seq.fa: 2 curr_seq: _AGUGCUGGGAUUAUAGGUGUA_ curr_seq: _UACACCUAUAAUCCCAGCACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUGCUGGGAUUAUAGGUGUA chainId: B, chainSeq: UACACCUAUAAUCCCAGCACU 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/H209-e8dfd501/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H209-e8dfd501/inputs/seq.fa: 2 curr_seq: _AGUGCUGGGAUUAUAGGUGUA_ curr_seq: _UACACCUAUAAUCCCAGCACU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGUGCUGGGAUUAUAGGUGUA chainId: B, chainSeq: UACACCUAUAAUCCCAGCACU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 651.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187405 (E_RNA) where: Base-Base interactions energy: -4.550 where: short stacking energy: -4.550 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: 755.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187405 (E_RNA) where: Base-Base interactions energy: -4.550 where: short stacking energy: -4.550 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: 755.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187405 (E_RNA) where: Base-Base interactions energy: -4.550 where: short stacking energy: -4.550 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: 755.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187405 (E_RNA) where: Base-Base interactions energy: -4.550 where: short stacking energy: -4.550 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: 755.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187405 (E_RNA) where: Base-Base interactions energy: -4.550 where: short stacking energy: -4.550 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: 755.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187405 (E_RNA) where: Base-Base interactions energy: -4.550 where: short stacking energy: -4.550 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: 755.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187405 (E_RNA) where: Base-Base interactions energy: -4.550 where: short stacking energy: -4.550 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: 755.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187405 (E_RNA) where: Base-Base interactions energy: -4.550 where: short stacking energy: -4.550 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: 755.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187405 (E_RNA) where: Base-Base interactions energy: -4.550 where: short stacking energy: -4.550 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: 755.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.633 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187405 (E_RNA) where: Base-Base interactions energy: -4.550 where: short stacking energy: -4.550 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: 755.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -326.930765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.930765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.393709 (E_RNA) where: Base-Base interactions energy: -224.242 where: short stacking energy: -104.166 Base-Backbone interact. energy: -0.276 local terms energy: -122.269193 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 16.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -333.621599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.621599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.321752 (E_RNA) where: Base-Base interactions energy: -230.056 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.120 local terms energy: -111.918633 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -336.933779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.933779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.025419 (E_RNA) where: Base-Base interactions energy: -230.499 where: short stacking energy: -84.008 Base-Backbone interact. energy: -0.382 local terms energy: -117.144467 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 11.092 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -349.277626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.277626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.395129 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -96.064 Base-Backbone interact. energy: -0.203 local terms energy: -110.029968 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 11.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -339.817033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.817033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.194882 (E_RNA) where: Base-Base interactions energy: -236.578 where: short stacking energy: -86.559 Base-Backbone interact. energy: -0.149 local terms energy: -112.280480 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -280.352879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.352879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.934535 (E_RNA) where: Base-Base interactions energy: -200.080 where: short stacking energy: -82.076 Base-Backbone interact. energy: -0.116 local terms energy: -95.967514 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 15.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -348.198827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.198827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.771507 (E_RNA) where: Base-Base interactions energy: -248.628 where: short stacking energy: -90.571 Base-Backbone interact. energy: -0.836 local terms energy: -112.407169 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 11.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -237.775895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.775895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.049016 (E_RNA) where: Base-Base interactions energy: -171.744 where: short stacking energy: -72.561 Base-Backbone interact. energy: 0.489 local terms energy: -91.794142 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 25.273 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -297.050124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.050124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.205199 (E_RNA) where: Base-Base interactions energy: -239.684 where: short stacking energy: -76.207 Base-Backbone interact. energy: -0.171 local terms energy: -77.179106 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 19.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -283.185070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.185070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.415142 (E_RNA) where: Base-Base interactions energy: -203.922 where: short stacking energy: -70.152 Base-Backbone interact. energy: -1.167 local terms energy: -97.473040 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 19.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -349.507002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.507002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.438912 (E_RNA) where: Base-Base interactions energy: -231.205 where: short stacking energy: -101.667 Base-Backbone interact. energy: -0.276 local terms energy: -138.131968 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 18.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -390.742328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.742328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.116463 (E_RNA) where: Base-Base interactions energy: -272.254 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.162 local terms energy: -131.700060 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 13.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -335.463178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.463178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.032810 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -89.273 Base-Backbone interact. energy: -0.988 local terms energy: -115.323491 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 10.570 (S_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: -353.502675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.502675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.558508 (E_RNA) where: Base-Base interactions energy: -246.435 where: short stacking energy: -71.456 Base-Backbone interact. energy: -0.367 local terms energy: -114.058842 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -361.230555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.230555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.041452 (E_RNA) where: Base-Base interactions energy: -267.960 where: short stacking energy: -100.049 Base-Backbone interact. energy: -0.330 local terms energy: -99.750915 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -421.035569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.035569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.178141 (E_RNA) where: Base-Base interactions energy: -325.022 where: short stacking energy: -113.002 Base-Backbone interact. energy: 1.433 local terms energy: -103.272834 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -341.441686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.441686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.088446 (E_RNA) where: Base-Base interactions energy: -244.402 where: short stacking energy: -92.189 Base-Backbone interact. energy: -0.489 local terms energy: -110.197600 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 13.647 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -323.247280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.247280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.667591 (E_RNA) where: Base-Base interactions energy: -239.657 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.856 local terms energy: -97.744243 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 14.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -294.487305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.487305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.265777 (E_RNA) where: Base-Base interactions energy: -203.202 where: short stacking energy: -85.836 Base-Backbone interact. energy: -1.393 local terms energy: -116.671092 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 26.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -343.374360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.374360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.456833 (E_RNA) where: Base-Base interactions energy: -252.353 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.234 local terms energy: -103.869257 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -414.048121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.048121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.930043 (E_RNA) where: Base-Base interactions energy: -308.977 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.228 local terms energy: -114.916601 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -359.184549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.184549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.620181 (E_RNA) where: Base-Base interactions energy: -257.754 where: short stacking energy: -96.782 Base-Backbone interact. energy: -0.589 local terms energy: -112.277654 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 11.436 (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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -421.266981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.266981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.934113 (E_RNA) where: Base-Base interactions energy: -306.225 where: short stacking energy: -112.120 Base-Backbone interact. energy: 1.209 local terms energy: -121.918206 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -28.802 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -341.322005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.322005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.186448 (E_RNA) where: Base-Base interactions energy: -249.906 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.973 local terms energy: -103.691947 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 11.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -459.112076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.112076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.783029 (E_RNA) where: Base-Base interactions energy: -346.495 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.879 local terms energy: -118.408839 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -28.890 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -388.556691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.556691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.549196 (E_RNA) where: Base-Base interactions energy: -299.646 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.187 local terms energy: -94.716204 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -25.145 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -386.519860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.519860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.005170 (E_RNA) where: Base-Base interactions energy: -303.417 where: short stacking energy: -106.288 Base-Backbone interact. energy: 1.351 local terms energy: -100.004587 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 15.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -390.097544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.097544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.947006 (E_RNA) where: Base-Base interactions energy: -294.909 where: short stacking energy: -114.071 Base-Backbone interact. energy: -0.054 local terms energy: -107.553832 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -421.317720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.317720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.895801 (E_RNA) where: Base-Base interactions energy: -310.045 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.675 local terms energy: -114.175694 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -385.537684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.537684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.460861 (E_RNA) where: Base-Base interactions energy: -296.846 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.354 local terms energy: -101.975208 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 12.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -434.596954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.596954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.677555 (E_RNA) where: Base-Base interactions energy: -325.330 where: short stacking energy: -112.243 Base-Backbone interact. energy: -0.117 local terms energy: -117.230288 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 8.081 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -446.699493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.699493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.676193 (E_RNA) where: Base-Base interactions energy: -325.824 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.032 local terms energy: -126.819807 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -355.666506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.666506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.885976 (E_RNA) where: Base-Base interactions energy: -259.559 where: short stacking energy: -86.533 Base-Backbone interact. energy: 0.037 local terms energy: -108.363977 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 12.219 (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: 5 Temperature: 1.050000 Total energy: -491.200501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.200501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.825133 (E_RNA) where: Base-Base interactions energy: -361.495 where: short stacking energy: -131.319 Base-Backbone interact. energy: -1.635 local terms energy: -130.695342 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -31.946 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -380.422728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.422728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.654766 (E_RNA) where: Base-Base interactions energy: -289.154 where: short stacking energy: -108.249 Base-Backbone interact. energy: -0.705 local terms energy: -100.796298 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -427.370382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.370382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.927633 (E_RNA) where: Base-Base interactions energy: -313.436 where: short stacking energy: -111.207 Base-Backbone interact. energy: -1.835 local terms energy: -115.752649 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -475.607865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.607865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.288090 (E_RNA) where: Base-Base interactions energy: -352.452 where: short stacking energy: -123.696 Base-Backbone interact. energy: -0.395 local terms energy: -127.440616 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -438.061646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.061646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.711639 (E_RNA) where: Base-Base interactions energy: -323.505 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.030 local terms energy: -118.176551 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -471.429201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.429201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.801402 (E_RNA) where: Base-Base interactions energy: -349.439 where: short stacking energy: -131.534 Base-Backbone interact. energy: -0.042 local terms energy: -128.319953 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -37.825 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -391.358600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.358600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.439135 (E_RNA) where: Base-Base interactions energy: -294.319 where: short stacking energy: -109.473 Base-Backbone interact. energy: 1.022 local terms energy: -109.141726 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -473.072983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.072983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.780809 (E_RNA) where: Base-Base interactions energy: -329.204 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.178 local terms energy: -149.399540 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -421.430841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.430841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.696667 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -111.698 Base-Backbone interact. energy: -0.159 local terms energy: -119.286834 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 13.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -512.134681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.134681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.586524 (E_RNA) where: Base-Base interactions energy: -380.273 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.486 local terms energy: -138.827058 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -391.694010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.694010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.556627 (E_RNA) where: Base-Base interactions energy: -291.401 where: short stacking energy: -96.316 Base-Backbone interact. energy: -0.426 local terms energy: -112.729931 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 12.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -453.911763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.911763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.137115 (E_RNA) where: Base-Base interactions energy: -344.930 where: short stacking energy: -119.551 Base-Backbone interact. energy: -0.045 local terms energy: -116.555091 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -421.729759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.729759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.044615 (E_RNA) where: Base-Base interactions energy: -315.071 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.453 local terms energy: -113.636455 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -434.262557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.262557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.446074 (E_RNA) where: Base-Base interactions energy: -327.849 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.148 local terms energy: -110.448820 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 4.184 (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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -463.810644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.810644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.897124 (E_RNA) where: Base-Base interactions energy: -348.986 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.528 local terms energy: -124.522719 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -462.153703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.153703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.904565 (E_RNA) where: Base-Base interactions energy: -345.893 where: short stacking energy: -123.612 Base-Backbone interact. energy: -0.148 local terms energy: -121.863561 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 5.751 (S_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: -420.176906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.176906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.639726 (E_RNA) where: Base-Base interactions energy: -320.614 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.024 local terms energy: -119.484265 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 19.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -477.601720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.341350 (E_RNA) where: Base-Base interactions energy: -339.500 where: short stacking energy: -128.437 Base-Backbone interact. energy: -0.008 local terms energy: -142.833217 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 4.740 (S_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: 7 Temperature: 0.950000 Total energy: -529.395798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.395798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.487979 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.445 local terms energy: -138.406255 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -38.441 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -434.107947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.107947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.617823 (E_RNA) where: Base-Base interactions energy: -326.912 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.487 local terms energy: -114.218334 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -448.900110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.900110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.966870 (E_RNA) where: Base-Base interactions energy: -335.600 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.169 local terms energy: -118.284445 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 4.067 (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: 7 Temperature: 1.100000 Total energy: -376.794148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.794148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.146834 (E_RNA) where: Base-Base interactions energy: -284.624 where: short stacking energy: -98.814 Base-Backbone interact. energy: -0.329 local terms energy: -100.193342 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -24.020 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -460.761795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.761795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.118384 (E_RNA) where: Base-Base interactions energy: -347.771 where: short stacking energy: -125.730 Base-Backbone interact. energy: -0.144 local terms energy: -116.203986 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -389.121503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.121503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.009571 (E_RNA) where: Base-Base interactions energy: -287.496 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.405 local terms energy: -109.355496 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -474.541126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.541126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.570274 (E_RNA) where: Base-Base interactions energy: -349.614 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.149 local terms energy: -133.807104 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -451.695989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.695989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.649385 (E_RNA) where: Base-Base interactions energy: -349.708 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.467 local terms energy: -110.474078 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 8.953 (S_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: 7 Temperature: 1.350000 Total energy: -475.597113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.597113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.061894 (E_RNA) where: Base-Base interactions energy: -353.311 where: short stacking energy: -132.572 Base-Backbone interact. energy: -0.018 local terms energy: -125.732641 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -528.148085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.148085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.421434 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.894 local terms energy: -132.777254 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -510.626767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.770960 (E_RNA) where: Base-Base interactions energy: -375.530 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.024 local terms energy: -139.216864 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -467.261193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.261193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.239038 (E_RNA) where: Base-Base interactions energy: -340.696 where: short stacking energy: -113.820 Base-Backbone interact. energy: 1.113 local terms energy: -131.065645 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -443.034281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.034281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.313302 (E_RNA) where: Base-Base interactions energy: -313.409 where: short stacking energy: -108.532 Base-Backbone interact. energy: -1.648 local terms energy: -136.255868 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 8.279 (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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -463.989217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.989217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.741004 (E_RNA) where: Base-Base interactions energy: -330.337 where: short stacking energy: -124.610 Base-Backbone interact. energy: -0.249 local terms energy: -139.154869 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -392.908686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.908686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.314560 (E_RNA) where: Base-Base interactions energy: -295.513 where: short stacking energy: -113.082 Base-Backbone interact. energy: -0.767 local terms energy: -109.346697 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 12.406 (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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -477.418481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.418481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.163022 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.358 local terms energy: -114.564328 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 4.745 (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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -410.763922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.763922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.388722 (E_RNA) where: Base-Base interactions energy: -298.256 where: short stacking energy: -97.225 Base-Backbone interact. energy: -0.911 local terms energy: -119.430000 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -509.772270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.772270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.300976 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.170 local terms energy: -146.080697 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -431.268995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.268995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.243895 (E_RNA) where: Base-Base interactions energy: -327.985 where: short stacking energy: -118.919 Base-Backbone interact. energy: -0.258 local terms energy: -108.435114 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -544.774477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.774477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.674653 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.054 local terms energy: -152.051944 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -543.637635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.637635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413003 (E_RNA) where: Base-Base interactions energy: -391.321 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.059 local terms energy: -154.033795 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -40.739 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -464.428349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.428349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740820 (E_RNA) where: Base-Base interactions energy: -341.732 where: short stacking energy: -123.265 Base-Backbone interact. energy: -0.161 local terms energy: -130.747554 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -488.344448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.344448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.019583 (E_RNA) where: Base-Base interactions energy: -350.226 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.032 local terms energy: -143.761029 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 5.675 (S_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: 9 Temperature: 1.100000 Total energy: -406.859138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.859138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.662199 (E_RNA) where: Base-Base interactions energy: -302.327 where: short stacking energy: -110.161 Base-Backbone interact. energy: 0.256 local terms energy: -115.591060 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 10.803 (S_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: 9 Temperature: 1.150000 Total energy: -508.232538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.232538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.745983 (E_RNA) where: Base-Base interactions energy: -372.057 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.160 local terms energy: -138.529210 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.106 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -370.862699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.862699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.219585 (E_RNA) where: Base-Base interactions energy: -273.813 where: short stacking energy: -106.435 Base-Backbone interact. energy: -1.353 local terms energy: -107.754732 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -543.229928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.229928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.809446 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.044 local terms energy: -137.538737 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -400.240596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.240596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.552775 (E_RNA) where: Base-Base interactions energy: -305.915 where: short stacking energy: -112.714 Base-Backbone interact. energy: -1.315 local terms energy: -106.509855 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -429.742871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.742871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.633251 (E_RNA) where: Base-Base interactions energy: -322.832 where: short stacking energy: -119.864 Base-Backbone interact. energy: -1.166 local terms energy: -112.635469 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 6.890 (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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -529.643112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.643112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.168196 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -140.385 Base-Backbone interact. energy: 0.196 local terms energy: -136.604550 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -567.985472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.985472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217894 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -153.641 Base-Backbone interact. energy: 0.334 local terms energy: -158.538122 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -42.704 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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -465.247116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.247116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.905989 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -116.901 Base-Backbone interact. energy: 0.091 local terms energy: -128.338869 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -504.853382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.853382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.406468 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.196 local terms energy: -139.179262 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -516.448653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.448653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.675674 (E_RNA) where: Base-Base interactions energy: -375.674 where: short stacking energy: -138.572 Base-Backbone interact. energy: 2.292 local terms energy: -145.294287 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -38.413 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: 10 Temperature: 1.150000 Total energy: -416.120243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.120243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.268276 (E_RNA) where: Base-Base interactions energy: -310.370 where: short stacking energy: -105.895 Base-Backbone interact. energy: -1.527 local terms energy: -115.371553 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 11.148 (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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -558.213988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.647328 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.214 local terms energy: -143.167525 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -405.193450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.193450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.872385 (E_RNA) where: Base-Base interactions energy: -303.945 where: short stacking energy: -104.053 Base-Backbone interact. energy: -0.988 local terms energy: -106.018946 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -454.168375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.168375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.740511 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.342 local terms energy: -108.247322 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -362.376214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.376214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.641806 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -92.359 Base-Backbone interact. energy: -0.412 local terms energy: -97.734301 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -546.427083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.427083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.803532 (E_RNA) where: Base-Base interactions energy: -404.108 where: short stacking energy: -142.135 Base-Backbone interact. energy: 0.098 local terms energy: -145.792779 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -564.272771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.510347 (E_RNA) where: Base-Base interactions energy: -417.370 where: short stacking energy: -155.450 Base-Backbone interact. energy: 1.407 local terms energy: -148.547520 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -473.514670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.514670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.126833 (E_RNA) where: Base-Base interactions energy: -344.057 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.105 local terms energy: -136.074426 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -517.066630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.066630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.610212 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.126 local terms energy: -142.013956 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -500.547351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.547351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.008389 (E_RNA) where: Base-Base interactions energy: -368.784 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.103 local terms energy: -135.122005 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -557.804092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.287034 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.001 local terms energy: -142.852273 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -399.302016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.302016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.214690 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -110.185 Base-Backbone interact. energy: -1.112 local terms energy: -109.005579 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 11.913 (S_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: 11 Temperature: 1.250000 Total energy: -454.122782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.122782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.143053 (E_RNA) where: Base-Base interactions energy: -352.767 where: short stacking energy: -127.617 Base-Backbone interact. energy: -0.364 local terms energy: -110.012561 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -452.152663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.152663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.562849 (E_RNA) where: Base-Base interactions energy: -347.027 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.284 local terms energy: -108.748962 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -371.467746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.467746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.542377 (E_RNA) where: Base-Base interactions energy: -298.549 where: short stacking energy: -111.981 Base-Backbone interact. energy: -0.968 local terms energy: -87.025727 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: 2.871 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 15.075 (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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -567.133733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.133733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509754 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.032 local terms energy: -151.079747 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -42.484 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: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -535.610436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.610436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.117828 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -144.102 Base-Backbone interact. energy: 2.266 local terms energy: -142.572879 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -541.445087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367401 (E_RNA) where: Base-Base interactions energy: -390.300 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.084 local terms energy: -152.983370 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 1.922 (S_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: 12 Temperature: 1.050000 Total energy: -461.824623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.824623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.109090 (E_RNA) where: Base-Base interactions energy: -346.422 where: short stacking energy: -123.688 Base-Backbone interact. energy: -0.077 local terms energy: -120.610524 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 5.284 (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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -560.681751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.681751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.921429 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.002 local terms energy: -153.023860 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -498.228558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.228558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432453 (E_RNA) where: Base-Base interactions energy: -359.906 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.177 local terms energy: -141.349824 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -42.119 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: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -476.840558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.840558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.021181 (E_RNA) where: Base-Base interactions energy: -359.078 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.475 local terms energy: -122.467985 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 5.181 (S_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: 12 Temperature: 1.250000 Total energy: -416.777882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.777882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.659230 (E_RNA) where: Base-Base interactions energy: -317.254 where: short stacking energy: -114.362 Base-Backbone interact. energy: -1.329 local terms energy: -109.076589 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 10.881 (S_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: 12 Temperature: 1.300000 Total energy: -457.481626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.481626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.334932 (E_RNA) where: Base-Base interactions energy: -345.205 where: short stacking energy: -129.789 Base-Backbone interact. energy: -1.207 local terms energy: -115.251527 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -367.383605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.383605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.149821 (E_RNA) where: Base-Base interactions energy: -281.702 where: short stacking energy: -94.265 Base-Backbone interact. energy: 1.402 local terms energy: -101.259952 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 12.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -570.888714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132932 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -148.230 Base-Backbone interact. energy: -1.003 local terms energy: -153.905262 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -41.794 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: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -546.278569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.278569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763911 (E_RNA) where: Base-Base interactions energy: -401.544 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.278 local terms energy: -144.941510 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -38.925 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: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -519.928646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.928646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858408 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.327 local terms energy: -138.809165 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -566.623522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097739 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.005 local terms energy: -154.844771 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -462.049291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.049291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.276596 (E_RNA) where: Base-Base interactions energy: -343.790 where: short stacking energy: -126.791 Base-Backbone interact. energy: 3.424 local terms energy: -126.911298 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 5.227 (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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -492.380323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.280281 (E_RNA) where: Base-Base interactions energy: -375.919 where: short stacking energy: -134.452 Base-Backbone interact. energy: 0.494 local terms energy: -118.855496 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -468.686212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.686212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.798407 (E_RNA) where: Base-Base interactions energy: -345.635 where: short stacking energy: -129.571 Base-Backbone interact. energy: -0.623 local terms energy: -135.539772 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 13.112 (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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -461.494828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.494828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.265733 (E_RNA) where: Base-Base interactions energy: -351.875 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.456 local terms energy: -113.324010 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -400.551857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.551857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.954974 (E_RNA) where: Base-Base interactions energy: -291.665 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.770 local terms energy: -114.519696 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -357.558675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.558675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.146068 (E_RNA) where: Base-Base interactions energy: -274.061 where: short stacking energy: -98.979 Base-Backbone interact. energy: -1.032 local terms energy: -100.389928 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 15.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -550.559512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.559512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.422649 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.081 local terms energy: -143.628342 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -589.579030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.773724 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.576 local terms energy: -158.478251 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.215 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: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -566.737812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.737812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017696 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.004 local terms energy: -144.855451 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -46.563 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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -523.652908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.652908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698711 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -143.869 Base-Backbone interact. energy: 0.093 local terms energy: -145.062205 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -489.177554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.177554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.307541 (E_RNA) where: Base-Base interactions energy: -366.966 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.132 local terms energy: -123.210224 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -447.571789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.571789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.607611 (E_RNA) where: Base-Base interactions energy: -332.277 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.012 local terms energy: -120.318575 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -482.856898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.856898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.776996 (E_RNA) where: Base-Base interactions energy: -359.200 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.285 local terms energy: -133.292555 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -461.909652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.909652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.195992 (E_RNA) where: Base-Base interactions energy: -348.079 where: short stacking energy: -124.842 Base-Backbone interact. energy: -0.570 local terms energy: -115.546664 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 2.286 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -420.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.594690 (E_RNA) where: Base-Base interactions energy: -322.145 where: short stacking energy: -114.544 Base-Backbone interact. energy: -0.600 local terms energy: -106.849763 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 9.497 (S_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: 14 Temperature: 1.350000 Total energy: -388.769014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.769014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.003840 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -117.215 Base-Backbone interact. energy: -0.232 local terms energy: -103.637207 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 14.235 (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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -547.189567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.189567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.159469 (E_RNA) where: Base-Base interactions energy: -402.258 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.096 local terms energy: -145.805157 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -38.559 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: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -585.012171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.084189 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.001 local terms energy: -150.450476 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -585.405396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.405396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.693292 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.002 local terms energy: -152.367261 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.825 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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -527.330360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.330360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.404271 (E_RNA) where: Base-Base interactions energy: -386.702 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.001 local terms energy: -141.701029 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -38.182 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: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -496.201697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.201697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.678721 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -128.977 Base-Backbone interact. energy: -0.256 local terms energy: -126.264644 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -459.338413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.338413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.364250 (E_RNA) where: Base-Base interactions energy: -337.023 where: short stacking energy: -122.136 Base-Backbone interact. energy: -0.179 local terms energy: -128.162599 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -33.357 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: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -479.069944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.069944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.753018 (E_RNA) where: Base-Base interactions energy: -361.448 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.718 local terms energy: -125.189820 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -470.498822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.498822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.781539 (E_RNA) where: Base-Base interactions energy: -361.270 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.149 local terms energy: -113.362113 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -395.208970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.208970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.986391 (E_RNA) where: Base-Base interactions energy: -297.704 where: short stacking energy: -100.792 Base-Backbone interact. energy: -0.770 local terms energy: -103.513210 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -392.956568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.956568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.868601 (E_RNA) where: Base-Base interactions energy: -296.260 where: short stacking energy: -102.829 Base-Backbone interact. energy: 6.978 local terms energy: -114.586599 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 10.912 (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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -592.341714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454290 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.001 local terms energy: -160.218995 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -546.671122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.671122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540913 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -149.556 Base-Backbone interact. energy: 0.035 local terms energy: -143.025290 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -37.507 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: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -588.326252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501357 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.001 local terms energy: -157.100175 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.520 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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -532.599573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.599573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.020073 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.292 local terms energy: -134.729893 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 1.420 (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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -487.396967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.396967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.806571 (E_RNA) where: Base-Base interactions energy: -362.259 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.109 local terms energy: -129.438370 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -453.759087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.759087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.681263 (E_RNA) where: Base-Base interactions energy: -335.478 where: short stacking energy: -116.878 Base-Backbone interact. energy: -0.075 local terms energy: -123.128531 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -483.575428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.575428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.138611 (E_RNA) where: Base-Base interactions energy: -360.077 where: short stacking energy: -131.454 Base-Backbone interact. energy: -0.124 local terms energy: -129.008538 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -470.774095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.774095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.310941 (E_RNA) where: Base-Base interactions energy: -344.159 where: short stacking energy: -132.115 Base-Backbone interact. energy: -0.725 local terms energy: -130.426287 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -36.805 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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -454.748150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.748150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.729207 (E_RNA) where: Base-Base interactions energy: -340.236 where: short stacking energy: -121.382 Base-Backbone interact. energy: -0.616 local terms energy: -115.876657 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -30.699 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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -421.182870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.182870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.932493 (E_RNA) where: Base-Base interactions energy: -302.322 where: short stacking energy: -106.512 Base-Backbone interact. energy: -0.913 local terms energy: -125.696855 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 7.750 (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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -593.071069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.071069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447878 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.001 local terms energy: -158.277492 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -595.917127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.917127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131305 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.126 local terms energy: -166.452601 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -50.013 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: 17 Temperature: 1.000000 Total energy: -534.406898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.406898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.183920 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.063 local terms energy: -132.385997 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -37.971 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -519.987751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.987751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.530154 (E_RNA) where: Base-Base interactions energy: -378.425 where: short stacking energy: -142.145 Base-Backbone interact. energy: -0.758 local terms energy: -144.346969 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -38.415 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -499.193689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.193689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.530349 (E_RNA) where: Base-Base interactions energy: -367.954 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.120 local terms energy: -137.455982 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -498.902050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.902050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.930443 (E_RNA) where: Base-Base interactions energy: -377.188 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.260 local terms energy: -126.481890 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 5.028 (S_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: 17 Temperature: 1.200000 Total energy: -460.706463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.706463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.397759 (E_RNA) where: Base-Base interactions energy: -330.893 where: short stacking energy: -119.150 Base-Backbone interact. energy: 0.056 local terms energy: -135.560110 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 5.691 (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: 17 Temperature: 1.250000 Total energy: -449.539573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.539573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.018892 (E_RNA) where: Base-Base interactions energy: -332.314 where: short stacking energy: -125.114 Base-Backbone interact. energy: -0.915 local terms energy: -119.789587 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -475.546701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.546701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.046179 (E_RNA) where: Base-Base interactions energy: -362.739 where: short stacking energy: -130.582 Base-Backbone interact. energy: 1.976 local terms energy: -125.283598 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -428.715626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.715626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.599194 (E_RNA) where: Base-Base interactions energy: -319.467 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.670 local terms energy: -113.462339 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -596.873027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360088 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.001 local terms energy: -168.082133 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -51.131 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: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -597.649225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.023931 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.281 local terms energy: -160.356092 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.166 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: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -525.634916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.634916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.877729 (E_RNA) where: Base-Base interactions energy: -391.181 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.013 local terms energy: -135.683119 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -518.546597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.546597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.604067 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.009 local terms energy: -139.702099 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -497.522228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.522228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.933383 (E_RNA) where: Base-Base interactions energy: -362.923 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.546 local terms energy: -138.463644 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 4.411 (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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -473.100837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.100837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.572236 (E_RNA) where: Base-Base interactions energy: -339.425 where: short stacking energy: -127.496 Base-Backbone interact. energy: 1.284 local terms energy: -141.430915 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -437.067065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.067065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.141032 (E_RNA) where: Base-Base interactions energy: -324.746 where: short stacking energy: -123.699 Base-Backbone interact. energy: 0.205 local terms energy: -119.600514 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 7.074 (S_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: -448.352860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.352860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.772319 (E_RNA) where: Base-Base interactions energy: -334.449 where: short stacking energy: -119.190 Base-Backbone interact. energy: -0.529 local terms energy: -115.794488 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -33.882 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -473.936502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.936502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.829753 (E_RNA) where: Base-Base interactions energy: -344.516 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.602 local terms energy: -142.711579 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -36.486 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -471.619832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.619832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.315131 (E_RNA) where: Base-Base interactions energy: -362.775 where: short stacking energy: -132.522 Base-Backbone interact. energy: -0.292 local terms energy: -112.247869 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 3.695 (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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -601.736443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.736443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757105 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.000 local terms energy: -165.856215 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -588.345307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.345307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566579 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.005 local terms energy: -159.403347 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -543.931512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.931512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.118092 (E_RNA) where: Base-Base interactions energy: -398.659 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.300 local terms energy: -146.159304 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 1.187 (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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -525.502392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.502392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.870454 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.720 local terms energy: -141.350268 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -522.763610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.763610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825273 (E_RNA) where: Base-Base interactions energy: -385.518 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.085 local terms energy: -139.222398 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -489.777946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.777946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292640 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -134.839 Base-Backbone interact. energy: 2.717 local terms energy: -136.440701 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -450.787064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.787064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.992403 (E_RNA) where: Base-Base interactions energy: -328.023 where: short stacking energy: -120.725 Base-Backbone interact. energy: 0.602 local terms energy: -127.570784 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 4.205 (S_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: 19 Temperature: 1.250000 Total energy: -474.368026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.368026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.424571 (E_RNA) where: Base-Base interactions energy: -340.686 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.724 local terms energy: -141.615459 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -441.662947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.662947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.517478 (E_RNA) where: Base-Base interactions energy: -327.888 where: short stacking energy: -113.835 Base-Backbone interact. energy: 1.199 local terms energy: -116.828156 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -471.027234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.027234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.262492 (E_RNA) where: Base-Base interactions energy: -336.934 where: short stacking energy: -122.103 Base-Backbone interact. energy: 1.169 local terms energy: -136.498248 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -603.240709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.240709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.492849 (E_RNA) where: Base-Base interactions energy: -445.820 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.075519 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -599.295787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.295787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.455765 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.157 local terms energy: -174.188764 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -517.886875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.886875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.049637 (E_RNA) where: Base-Base interactions energy: -380.134 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.548 local terms energy: -142.367998 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -37.209 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -513.924006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.924006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.565848 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -137.083 Base-Backbone interact. energy: -1.110 local terms energy: -133.921384 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 2.642 (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: 20 Temperature: 1.100000 Total energy: -528.405405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.405405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.968536 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -138.410 Base-Backbone interact. energy: 0.280 local terms energy: -141.064843 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -475.740697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.740697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.517099 (E_RNA) where: Base-Base interactions energy: -338.929 where: short stacking energy: -123.362 Base-Backbone interact. energy: -0.073 local terms energy: -140.514858 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -41.591 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -489.798458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.798458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.274125 (E_RNA) where: Base-Base interactions energy: -365.964 where: short stacking energy: -136.936 Base-Backbone interact. energy: -1.134 local terms energy: -132.176200 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -426.843807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.843807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.502948 (E_RNA) where: Base-Base interactions energy: -311.358 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.196 local terms energy: -118.948982 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -30.432 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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -507.787319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.787319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.254579 (E_RNA) where: Base-Base interactions energy: -372.332 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.251 local terms energy: -135.671267 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -422.056613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.056613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.238890 (E_RNA) where: Base-Base interactions energy: -317.407 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.516 local terms energy: -116.315527 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -599.258688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.517171 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.006 local terms energy: -167.503151 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.774 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -591.695577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.995128 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.002 local terms energy: -163.254461 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -48.474 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -524.295351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.295351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.378648 (E_RNA) where: Base-Base interactions energy: -382.710 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.648 local terms energy: -148.020509 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 7.083 (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: 21 Temperature: 1.050000 Total energy: -530.611415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.611415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.733396 (E_RNA) where: Base-Base interactions energy: -395.339 where: short stacking energy: -141.758 Base-Backbone interact. energy: 0.429 local terms energy: -138.823775 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -37.742 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: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -527.692359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.715093 (E_RNA) where: Base-Base interactions energy: -374.660 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.013 local terms energy: -155.041800 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 2.023 (S_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: 21 Temperature: 1.150000 Total energy: -487.978857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.978857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.251841 (E_RNA) where: Base-Base interactions energy: -345.650 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.262 local terms energy: -148.339477 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -475.696613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.424048 (E_RNA) where: Base-Base interactions energy: -357.100 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.367 local terms energy: -124.957149 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -537.332450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.332450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.066935 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.167 local terms energy: -137.737404 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -45.306 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: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -427.400400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.400400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.999548 (E_RNA) where: Base-Base interactions energy: -325.248 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.961 local terms energy: -107.790130 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -417.957353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.957353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.802973 (E_RNA) where: Base-Base interactions energy: -316.249 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.673 local terms energy: -105.881340 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -602.415488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.415488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.593517 (E_RNA) where: Base-Base interactions energy: -441.649 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.000 local terms energy: -160.944014 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -592.277452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621243 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.001 local terms energy: -167.159630 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.221 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: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -530.625761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.625761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.927603 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -138.516 Base-Backbone interact. energy: -0.171 local terms energy: -137.615340 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -512.022781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.022781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.660438 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -144.370 Base-Backbone interact. energy: 2.249 local terms energy: -132.892376 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 4.638 (S_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: 22 Temperature: 1.100000 Total energy: -499.288571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.288571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.356917 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -142.443 Base-Backbone interact. energy: -0.744 local terms energy: -145.682507 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 6.068 (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: 22 Temperature: 1.150000 Total energy: -500.931047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.931047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.819733 (E_RNA) where: Base-Base interactions energy: -364.733 where: short stacking energy: -138.065 Base-Backbone interact. energy: 0.094 local terms energy: -138.181012 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -517.366048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.366048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.730683 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -143.362 Base-Backbone interact. energy: 0.458 local terms energy: -127.626430 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -473.981319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.981319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.446843 (E_RNA) where: Base-Base interactions energy: -350.109 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.366 local terms energy: -132.565800 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -446.058586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.058586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.214089 (E_RNA) where: Base-Base interactions energy: -344.022 where: short stacking energy: -117.765 Base-Backbone interact. energy: 2.780 local terms energy: -114.971459 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -400.242306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.242306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.761143 (E_RNA) where: Base-Base interactions energy: -290.702 where: short stacking energy: -103.848 Base-Backbone interact. energy: -0.117 local terms energy: -116.943002 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -607.387492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.387492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.685021 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.018 local terms energy: -169.188929 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -595.151754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348246 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.043 local terms energy: -160.652960 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -542.620142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.620142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.383864 (E_RNA) where: Base-Base interactions energy: -389.194 where: short stacking energy: -137.347 Base-Backbone interact. energy: -0.127 local terms energy: -156.063564 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -38.869 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: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -517.244932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.776247 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -134.928 Base-Backbone interact. energy: -0.105 local terms energy: -153.825411 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -496.045462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.045462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421343 (E_RNA) where: Base-Base interactions energy: -362.119 where: short stacking energy: -132.600 Base-Backbone interact. energy: -1.278 local terms energy: -139.575424 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -548.625750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.625750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.954953 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.004 local terms energy: -131.294110 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -510.968919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.968919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.372694 (E_RNA) where: Base-Base interactions energy: -374.284 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.008 local terms energy: -138.080406 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -469.888550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.888550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.318434 (E_RNA) where: Base-Base interactions energy: -363.320 where: short stacking energy: -135.210 Base-Backbone interact. energy: -1.630 local terms energy: -107.368766 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -481.448837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.448837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.096279 (E_RNA) where: Base-Base interactions energy: -350.212 where: short stacking energy: -133.307 Base-Backbone interact. energy: 0.047 local terms energy: -134.931285 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 3.647 (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: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -430.521411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.521411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.912816 (E_RNA) where: Base-Base interactions energy: -322.541 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.278 local terms energy: -116.094370 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 8.391 (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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -603.692158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.692158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.869814 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.042 local terms energy: -165.953200 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -593.052568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.339785 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.001 local terms energy: -157.631944 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -516.883176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.883176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.924755 (E_RNA) where: Base-Base interactions energy: -371.212 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.270 local terms energy: -152.442562 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -526.713798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.713798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960245 (E_RNA) where: Base-Base interactions energy: -371.080 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.403 local terms energy: -159.476551 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -557.679512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.679512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996468 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -155.783 Base-Backbone interact. energy: 0.714 local terms energy: -141.687138 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -48.679 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: 24 Temperature: 1.150000 Total energy: -492.489250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.489250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.736287 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.553 local terms energy: -123.528093 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -470.286359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.286359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.688618 (E_RNA) where: Base-Base interactions energy: -347.351 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.804 local terms energy: -125.533007 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -493.746574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.746574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.288914 (E_RNA) where: Base-Base interactions energy: -370.361 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.256 local terms energy: -124.671538 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -476.627052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.627052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.417318 (E_RNA) where: Base-Base interactions energy: -363.575 where: short stacking energy: -129.178 Base-Backbone interact. energy: 0.892 local terms energy: -119.734659 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -401.075443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.075443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.884457 (E_RNA) where: Base-Base interactions energy: -287.592 where: short stacking energy: -110.496 Base-Backbone interact. energy: 0.644 local terms energy: -124.937154 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -599.991510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.991510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251593 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -164.505732 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -596.002448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.002448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144374 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.000 local terms energy: -169.165884 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -51.145 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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -514.528767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.528767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.193636 (E_RNA) where: Base-Base interactions energy: -366.290 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.306 local terms energy: -155.597770 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 7.665 (S_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: 25 Temperature: 1.050000 Total energy: -575.683309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.683309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854398 (E_RNA) where: Base-Base interactions energy: -416.546 where: short stacking energy: -158.267 Base-Backbone interact. energy: 0.619 local terms energy: -159.927087 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -517.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.582243 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -138.218 Base-Backbone interact. energy: 1.163 local terms energy: -128.444401 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -37.632 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: 25 Temperature: 1.150000 Total energy: -488.741935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.198206 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -131.902 Base-Backbone interact. energy: -0.274 local terms energy: -116.681700 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -480.302798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.302798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.706565 (E_RNA) where: Base-Base interactions energy: -354.649 where: short stacking energy: -134.323 Base-Backbone interact. energy: -0.525 local terms energy: -133.532317 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 8.404 (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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -491.801784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.801784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.942125 (E_RNA) where: Base-Base interactions energy: -362.692 where: short stacking energy: -129.306 Base-Backbone interact. energy: -1.193 local terms energy: -132.056938 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -39.609 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: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -497.451064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.451064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.472665 (E_RNA) where: Base-Base interactions energy: -359.741 where: short stacking energy: -130.201 Base-Backbone interact. energy: 1.761 local terms energy: -141.492538 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -418.597785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.597785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.016279 (E_RNA) where: Base-Base interactions energy: -310.669 where: short stacking energy: -111.578 Base-Backbone interact. energy: 3.385 local terms energy: -121.731810 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 10.418 (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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -601.636246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848933 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.001 local terms energy: -168.936758 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.401 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -586.086867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.086867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.440176 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.156 local terms energy: -154.492843 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.769 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -576.130399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299424 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.001 local terms energy: -150.805689 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -519.417628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.417628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921750 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.377 local terms energy: -146.814854 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -513.084331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.084331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.004306 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -138.856 Base-Backbone interact. energy: 2.367 local terms energy: -134.874624 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -34.101 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -500.190157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.190157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295760 (E_RNA) where: Base-Base interactions energy: -367.152 where: short stacking energy: -142.839 Base-Backbone interact. energy: -0.062 local terms energy: -137.082033 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -500.567826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.872672 (E_RNA) where: Base-Base interactions energy: -366.578 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.739 local terms energy: -138.556524 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -476.530764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.530764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.353891 (E_RNA) where: Base-Base interactions energy: -347.905 where: short stacking energy: -131.932 Base-Backbone interact. energy: -0.765 local terms energy: -138.683663 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -485.228892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.228892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.726076 (E_RNA) where: Base-Base interactions energy: -349.198 where: short stacking energy: -129.876 Base-Backbone interact. energy: -1.046 local terms energy: -141.481801 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -401.308744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.308744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.750620 (E_RNA) where: Base-Base interactions energy: -296.075 where: short stacking energy: -101.739 Base-Backbone interact. energy: 0.190 local terms energy: -112.866048 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -605.100893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.100893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428526 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.045 local terms energy: -166.342705 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -595.647844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980637 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.000 local terms energy: -160.904907 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -579.911800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.911800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.060201 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.304 local terms energy: -160.659822 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -514.294515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.294515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.723831 (E_RNA) where: Base-Base interactions energy: -379.671 where: short stacking energy: -136.596 Base-Backbone interact. energy: -0.850 local terms energy: -138.202952 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 4.429 (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: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -499.597116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.597116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.527586 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.247 local terms energy: -133.818443 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 3.930 (S_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: 27 Temperature: 1.150000 Total energy: -518.218171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.218171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922524 (E_RNA) where: Base-Base interactions energy: -375.495 where: short stacking energy: -133.966 Base-Backbone interact. energy: -0.381 local terms energy: -145.046568 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 2.704 (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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -508.112892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.112892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.796355 (E_RNA) where: Base-Base interactions energy: -376.084 where: short stacking energy: -141.819 Base-Backbone interact. energy: 2.400 local terms energy: -136.112557 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -485.144074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.144074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.320067 (E_RNA) where: Base-Base interactions energy: -355.385 where: short stacking energy: -126.811 Base-Backbone interact. energy: -0.068 local terms energy: -130.866991 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -36.881 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: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -462.763838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.763838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.277632 (E_RNA) where: Base-Base interactions energy: -339.063 where: short stacking energy: -129.960 Base-Backbone interact. energy: -0.382 local terms energy: -131.241375 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -406.571845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.571845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.058633 (E_RNA) where: Base-Base interactions energy: -298.032 where: short stacking energy: -98.535 Base-Backbone interact. energy: -1.029 local terms energy: -111.997474 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 4.487 (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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -600.936849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.936849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989943 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.002 local terms energy: -165.790213 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -49.778 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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -598.433463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.619576 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.001 local terms energy: -159.609743 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.612 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -582.893462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.893462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160946 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.003 local terms energy: -153.919957 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -51.664 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -506.818274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.818274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.783846 (E_RNA) where: Base-Base interactions energy: -378.281 where: short stacking energy: -144.033 Base-Backbone interact. energy: -1.039 local terms energy: -130.463137 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -520.744227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.744227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.155947 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.174 local terms energy: -133.824997 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 4.412 (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: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -490.156902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.156902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907551 (E_RNA) where: Base-Base interactions energy: -348.393 where: short stacking energy: -127.708 Base-Backbone interact. energy: -0.164 local terms energy: -145.351414 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 3.751 (S_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: 28 Temperature: 1.200000 Total energy: -508.304854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.304854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569469 (E_RNA) where: Base-Base interactions energy: -378.607 where: short stacking energy: -133.208 Base-Backbone interact. energy: 1.026 local terms energy: -131.988458 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -37.677 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -480.111264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.111264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.175454 (E_RNA) where: Base-Base interactions energy: -364.662 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.156 local terms energy: -118.357066 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -424.578013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.578013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.731465 (E_RNA) where: Base-Base interactions energy: -319.889 where: short stacking energy: -113.692 Base-Backbone interact. energy: 4.709 local terms energy: -117.551629 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 8.153 (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: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -419.154817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.154817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.840784 (E_RNA) where: Base-Base interactions energy: -317.503 where: short stacking energy: -124.840 Base-Backbone interact. energy: -0.199 local terms energy: -114.139226 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 12.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -602.747049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.994763 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.122 local terms energy: -163.829445 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -49.591 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: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -596.721006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780697 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.000 local terms energy: -172.182324 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.514 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -585.891925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.935238 (E_RNA) where: Base-Base interactions energy: -435.966 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.001 local terms energy: -149.968342 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -525.860835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.780547 (E_RNA) where: Base-Base interactions energy: -381.260 where: short stacking energy: -143.192 Base-Backbone interact. energy: -1.142 local terms energy: -145.379033 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -43.211 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: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -502.485206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.485206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.000552 (E_RNA) where: Base-Base interactions energy: -367.204 where: short stacking energy: -132.698 Base-Backbone interact. energy: -0.069 local terms energy: -139.727146 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 4.515 (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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -512.286405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.286405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.375698 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -134.321 Base-Backbone interact. energy: -0.279 local terms energy: -138.841077 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -498.451813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.451813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.239572 (E_RNA) where: Base-Base interactions energy: -358.341 where: short stacking energy: -129.897 Base-Backbone interact. energy: -0.284 local terms energy: -141.615286 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -481.939702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.939702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.761164 (E_RNA) where: Base-Base interactions energy: -356.969 where: short stacking energy: -126.169 Base-Backbone interact. energy: 0.565 local terms energy: -128.357000 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -36.157 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: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -399.383836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.383836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.991223 (E_RNA) where: Base-Base interactions energy: -284.820 where: short stacking energy: -98.342 Base-Backbone interact. energy: 1.185 local terms energy: -122.356407 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -431.839502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.839502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.671123 (E_RNA) where: Base-Base interactions energy: -332.611 where: short stacking energy: -125.121 Base-Backbone interact. energy: 0.426 local terms energy: -109.780732 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 8.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -602.271084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601077 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.041 local terms energy: -166.282174 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.842 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: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -603.294015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.294015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.391922 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.000 local terms energy: -159.700411 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -586.224908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.492614 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.001 local terms energy: -168.783384 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -51.474 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: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -543.453041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262951 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.310 local terms energy: -141.904423 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 1.810 (S_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: 30 Temperature: 1.100000 Total energy: -511.336324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.240276 (E_RNA) where: Base-Base interactions energy: -385.214 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.029 local terms energy: -127.997636 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 1.904 (S_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: 30 Temperature: 1.150000 Total energy: -501.785235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.785235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.947226 (E_RNA) where: Base-Base interactions energy: -373.973 where: short stacking energy: -137.733 Base-Backbone interact. energy: 0.296 local terms energy: -130.269779 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -35.238 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -498.382587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.382587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.446377 (E_RNA) where: Base-Base interactions energy: -370.624 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.790 local terms energy: -133.032479 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 6.064 (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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -494.098753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.098753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.134712 (E_RNA) where: Base-Base interactions energy: -353.816 where: short stacking energy: -132.914 Base-Backbone interact. energy: -0.200 local terms energy: -146.118635 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -456.372546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.372546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.321344 (E_RNA) where: Base-Base interactions energy: -338.850 where: short stacking energy: -131.435 Base-Backbone interact. energy: 0.879 local terms energy: -126.350265 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 7.949 (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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -401.810858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.810858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.109937 (E_RNA) where: Base-Base interactions energy: -306.975 where: short stacking energy: -113.466 Base-Backbone interact. energy: 1.014 local terms energy: -104.148283 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -603.954190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.954190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122684 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.005 local terms energy: -170.231418 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.596 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -585.798184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.798184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.050783 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.001 local terms energy: -157.325513 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -583.863978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191437 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.002 local terms energy: -159.918704 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -538.538468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.538468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.787502 (E_RNA) where: Base-Base interactions energy: -403.851 where: short stacking energy: -154.355 Base-Backbone interact. energy: 0.231 local terms energy: -136.167795 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -513.210434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.210434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.006704 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -137.300 Base-Backbone interact. energy: 0.446 local terms energy: -129.381260 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -502.415414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.415414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.247404 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.177 local terms energy: -135.138973 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -34.652 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -476.479763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.479763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.329702 (E_RNA) where: Base-Base interactions energy: -360.546 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.086 local terms energy: -118.698137 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -497.826531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.826531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.361494 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.227 local terms energy: -133.189015 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 3.535 (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: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -456.970540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.970540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.682265 (E_RNA) where: Base-Base interactions energy: -339.321 where: short stacking energy: -124.246 Base-Backbone interact. energy: -0.546 local terms energy: -123.815456 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 6.712 (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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -387.630005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.630005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.364210 (E_RNA) where: Base-Base interactions energy: -286.930 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.479 local terms energy: -112.341909 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 11.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -596.486466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813986 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.002 local terms energy: -163.072020 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -597.067704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.067704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662275 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.001 local terms energy: -164.868276 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -588.276765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.783584 (E_RNA) where: Base-Base interactions energy: -426.923 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.000 local terms energy: -162.017962 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -520.582082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.582082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.533442 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.245 local terms energy: -135.075021 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -515.679326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.679326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.134762 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -141.072 Base-Backbone interact. energy: 0.750 local terms energy: -142.027201 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -502.479883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.479883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218867 (E_RNA) where: Base-Base interactions energy: -366.891 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.979 local terms energy: -136.348248 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -512.964936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.964936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.530915 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -134.511 Base-Backbone interact. energy: -0.283 local terms energy: -141.674333 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -478.078005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.078005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.935514 (E_RNA) where: Base-Base interactions energy: -357.441 where: short stacking energy: -130.989 Base-Backbone interact. energy: 5.579 local terms energy: -130.074086 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -36.792 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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -464.972764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.972764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.715647 (E_RNA) where: Base-Base interactions energy: -353.520 where: short stacking energy: -135.192 Base-Backbone interact. energy: 2.675 local terms energy: -126.208541 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -402.272789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.272789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.451945 (E_RNA) where: Base-Base interactions energy: -290.032 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.350 local terms energy: -118.133595 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -595.932843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133788 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.000 local terms energy: -166.869799 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.956 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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -588.475454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797842 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.043 local terms energy: -157.447986 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -593.137045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.137045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447779 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.239 local terms energy: -162.663352 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -525.707913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.707913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.403703 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.644 local terms energy: -143.510247 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -36.115 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -520.979590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.979590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.965625 (E_RNA) where: Base-Base interactions energy: -375.709 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.502 local terms energy: -148.754359 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 3.986 (S_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: 33 Temperature: 1.150000 Total energy: -523.829830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.829830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.487075 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.300 local terms energy: -144.294363 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -490.644636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.644636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.324628 (E_RNA) where: Base-Base interactions energy: -362.546 where: short stacking energy: -133.365 Base-Backbone interact. energy: 1.091 local terms energy: -130.869906 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 1.680 (S_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: 33 Temperature: 1.250000 Total energy: -536.057717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.659445 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.015 local terms energy: -131.248167 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -468.738582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.738582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.084089 (E_RNA) where: Base-Base interactions energy: -365.244 where: short stacking energy: -140.343 Base-Backbone interact. energy: 2.492 local terms energy: -109.332152 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -388.527818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.527818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.382916 (E_RNA) where: Base-Base interactions energy: -296.918 where: short stacking energy: -110.996 Base-Backbone interact. energy: 3.957 local terms energy: -111.422183 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 15.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -601.100258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260874 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.238 local terms energy: -171.165580 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -597.465596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.465596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.891196 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.006 local terms energy: -170.378922 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -49.500 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -522.865888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.865888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.235900 (E_RNA) where: Base-Base interactions energy: -375.898 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.199 local terms energy: -150.138723 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -580.727986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.727986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.026959 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.001 local terms energy: -150.979896 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -519.574435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.574435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.445207 (E_RNA) where: Base-Base interactions energy: -374.723 where: short stacking energy: -135.570 Base-Backbone interact. energy: 2.111 local terms energy: -149.833497 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 2.871 (S_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: 34 Temperature: 1.150000 Total energy: -532.902453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.902453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.191796 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.099 local terms energy: -139.450919 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -41.179 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: 34 Temperature: 1.200000 Total energy: -565.200692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.200692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539452 (E_RNA) where: Base-Base interactions energy: -413.000 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.001 local terms energy: -152.538728 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.827 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -489.401802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.401802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.339202 (E_RNA) where: Base-Base interactions energy: -370.555 where: short stacking energy: -135.459 Base-Backbone interact. energy: 0.199 local terms energy: -119.983364 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -484.955579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.955579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.969774 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -131.348 Base-Backbone interact. energy: -0.284 local terms energy: -121.197388 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 7.014 (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: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -382.054852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.054852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.966241 (E_RNA) where: Base-Base interactions energy: -282.177 where: short stacking energy: -104.735 Base-Backbone interact. energy: 1.329 local terms energy: -117.711203 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 15.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -594.237134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.237134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503218 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.000 local terms energy: -166.156268 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -589.692453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.842037 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.001 local terms energy: -163.628403 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -531.553251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.553251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.138706 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.282 local terms energy: -141.779117 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 3.585 (S_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: 35 Temperature: 1.050000 Total energy: -584.322120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.322120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550740 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.001 local terms energy: -164.718986 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -520.787273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.928542 (E_RNA) where: Base-Base interactions energy: -383.178 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.067 local terms energy: -140.683386 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 3.141 (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: 35 Temperature: 1.150000 Total energy: -573.792444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.792444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851864 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.001 local terms energy: -157.371821 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -522.063248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.063248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598656 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.082 local terms energy: -131.327880 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -38.889 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: 35 Temperature: 1.250000 Total energy: -501.879429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.879429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.811272 (E_RNA) where: Base-Base interactions energy: -376.572 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.080 local terms energy: -126.159654 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -471.680246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.680246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.703217 (E_RNA) where: Base-Base interactions energy: -345.357 where: short stacking energy: -129.682 Base-Backbone interact. energy: 1.301 local terms energy: -132.647022 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -39.686 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -379.192729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.192729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.616020 (E_RNA) where: Base-Base interactions energy: -278.384 where: short stacking energy: -97.389 Base-Backbone interact. energy: -1.440 local terms energy: -108.791662 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -590.954425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234300 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.001 local terms energy: -158.131405 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -594.905511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127717 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.125 local terms energy: -163.181766 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -583.950950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.238644 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.005 local terms energy: -148.647636 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -50.596 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: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -498.016222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.016222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.542481 (E_RNA) where: Base-Base interactions energy: -360.771 where: short stacking energy: -133.409 Base-Backbone interact. energy: -0.021 local terms energy: -143.749986 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -40.161 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -575.385951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.385951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.544882 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.239 local terms energy: -157.790249 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -504.166745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.166745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.687727 (E_RNA) where: Base-Base interactions energy: -375.076 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.196 local terms energy: -130.416151 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -38.762 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: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -509.003492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.003492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.501463 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -137.789 Base-Backbone interact. energy: 1.914 local terms energy: -137.829381 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -521.667814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.667814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.889503 (E_RNA) where: Base-Base interactions energy: -388.870 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.854 local terms energy: -132.165745 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -43.086 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: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -398.685021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.685021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.997609 (E_RNA) where: Base-Base interactions energy: -291.089 where: short stacking energy: -102.357 Base-Backbone interact. energy: -1.637 local terms energy: -112.271467 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -473.755732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.755732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.822274 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.174 local terms energy: -127.072148 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -599.391801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827799 (E_RNA) where: Base-Base interactions energy: -428.335 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.007 local terms energy: -171.979116 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -597.806128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132229 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.002 local terms energy: -164.228133 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -591.713896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948250 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.041 local terms energy: -158.088935 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.279 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -573.839379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999087 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.001 local terms energy: -149.254683 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -500.738820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.738820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828329 (E_RNA) where: Base-Base interactions energy: -375.887 where: short stacking energy: -136.107 Base-Backbone interact. energy: 1.002 local terms energy: -127.944013 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 2.090 (S_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: 37 Temperature: 1.150000 Total energy: -516.936000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.936000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.536897 (E_RNA) where: Base-Base interactions energy: -378.414 where: short stacking energy: -142.692 Base-Backbone interact. energy: 0.831 local terms energy: -141.954348 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -495.743516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.743516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.885429 (E_RNA) where: Base-Base interactions energy: -355.816 where: short stacking energy: -129.641 Base-Backbone interact. energy: 1.505 local terms energy: -144.573923 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -497.585585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.585585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267597 (E_RNA) where: Base-Base interactions energy: -381.394 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.817 local terms energy: -116.057081 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -379.822363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.822363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.780826 (E_RNA) where: Base-Base interactions energy: -290.436 where: short stacking energy: -107.605 Base-Backbone interact. energy: 1.558 local terms energy: -100.902805 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -480.329483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.329483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.771186 (E_RNA) where: Base-Base interactions energy: -363.027 where: short stacking energy: -132.771 Base-Backbone interact. energy: 1.052 local terms energy: -123.796840 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -607.241754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521216 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.002 local terms energy: -168.649870 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -598.635182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.635182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.656270 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.157 local terms energy: -158.586675 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -589.920917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.222422 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.002 local terms energy: -165.057423 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -571.097446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.097446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252450 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.003 local terms energy: -155.954726 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -514.435732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.435732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.662413 (E_RNA) where: Base-Base interactions energy: -380.196 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.529 local terms energy: -135.937517 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -36.421 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: 38 Temperature: 1.150000 Total energy: -517.154561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.154561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.076077 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -143.483 Base-Backbone interact. energy: 4.913 local terms energy: -134.009804 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -499.753134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.753134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.987927 (E_RNA) where: Base-Base interactions energy: -369.305 where: short stacking energy: -140.528 Base-Backbone interact. energy: 7.371 local terms energy: -141.053976 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -35.373 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -511.224659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.224659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.812541 (E_RNA) where: Base-Base interactions energy: -380.760 where: short stacking energy: -138.060 Base-Backbone interact. energy: -1.112 local terms energy: -129.940265 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -487.304596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.304596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.065135 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -139.934 Base-Backbone interact. energy: 0.170 local terms energy: -118.222996 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -384.710510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.710510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.171841 (E_RNA) where: Base-Base interactions energy: -278.633 where: short stacking energy: -105.694 Base-Backbone interact. energy: 6.797 local terms energy: -122.335891 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -598.692181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.692181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926628 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.291 local terms energy: -162.007052 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -595.606892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911254 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.001 local terms energy: -162.341322 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -590.204061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447095 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.001 local terms energy: -154.814462 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -564.444709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.444709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956814 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.001 local terms energy: -143.839160 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -496.278146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.278146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.986959 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -134.505 Base-Backbone interact. energy: -1.346 local terms energy: -131.079891 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -519.843958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.843958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.526594 (E_RNA) where: Base-Base interactions energy: -391.447 where: short stacking energy: -138.139 Base-Backbone interact. energy: 0.839 local terms energy: -129.918049 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -496.462184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.462184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.780436 (E_RNA) where: Base-Base interactions energy: -372.726 where: short stacking energy: -139.666 Base-Backbone interact. energy: 0.282 local terms energy: -126.336540 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -491.598642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.598642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.714220 (E_RNA) where: Base-Base interactions energy: -359.208 where: short stacking energy: -138.935 Base-Backbone interact. energy: -0.518 local terms energy: -135.988353 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 4.116 (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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -503.840176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.840176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.383890 (E_RNA) where: Base-Base interactions energy: -377.363 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.292 local terms energy: -126.729371 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -371.863079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.863079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.242297 (E_RNA) where: Base-Base interactions energy: -275.650 where: short stacking energy: -98.732 Base-Backbone interact. energy: 0.484 local terms energy: -109.076988 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 12.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -601.680775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752579 (E_RNA) where: Base-Base interactions energy: -430.967 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.004 local terms energy: -171.148038 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -593.447510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.711021 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.122 local terms energy: -167.728511 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -592.000628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.142733 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.043 local terms energy: -155.914117 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -578.050562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397907 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.002 local terms energy: -151.125400 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -546.256377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.256377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583438 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -148.016 Base-Backbone interact. energy: 1.628 local terms energy: -143.689405 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -503.919938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.919938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.196595 (E_RNA) where: Base-Base interactions energy: -376.532 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.527 local terms energy: -133.137366 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -497.204423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.204423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.743694 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.079 local terms energy: -125.352116 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -491.852432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.852432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.562742 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.161 local terms energy: -115.856879 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -505.231868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.231868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.407107 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.389 local terms energy: -131.173531 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -414.061817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.061817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.965941 (E_RNA) where: Base-Base interactions energy: -321.487 where: short stacking energy: -118.858 Base-Backbone interact. energy: 0.736 local terms energy: -101.214074 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -604.889868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.349718 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.001 local terms energy: -164.368496 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -592.955666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.955666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050703 (E_RNA) where: Base-Base interactions energy: -436.265 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.124 local terms energy: -156.662553 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -582.644640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.644640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.922114 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.001 local terms energy: -157.193558 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.419 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -543.991748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.991748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068353 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -148.994 Base-Backbone interact. energy: 0.248 local terms energy: -136.524581 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -578.069207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.069207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439707 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.001 local terms energy: -151.825912 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -516.344716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.344716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.146040 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -144.780 Base-Backbone interact. energy: -1.088 local terms energy: -132.767985 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 2.801 (S_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: 41 Temperature: 1.200000 Total energy: -490.399571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.399571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.135661 (E_RNA) where: Base-Base interactions energy: -367.778 where: short stacking energy: -132.955 Base-Backbone interact. energy: -0.329 local terms energy: -132.028680 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -523.677965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.677965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.159155 (E_RNA) where: Base-Base interactions energy: -391.666 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.317 local terms energy: -132.175433 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -41.474 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -473.187725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.187725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.994668 (E_RNA) where: Base-Base interactions energy: -359.174 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.237 local terms energy: -116.583709 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -30.635 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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -415.014289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.014289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.716492 (E_RNA) where: Base-Base interactions energy: -309.951 where: short stacking energy: -116.153 Base-Backbone interact. energy: 2.351 local terms energy: -113.116303 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -600.197613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.197613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.597992 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.001 local terms energy: -172.122152 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -591.650289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.650289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862826 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.001 local terms energy: -166.615415 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.272 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -583.548172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.705568 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.001 local terms energy: -157.995658 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -547.710579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.710579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.314749 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -144.251 Base-Backbone interact. energy: 0.149 local terms energy: -144.919722 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -38.365 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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -578.521288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.521288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969949 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.000 local terms energy: -145.703464 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -507.921566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.921566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.037099 (E_RNA) where: Base-Base interactions energy: -374.963 where: short stacking energy: -137.821 Base-Backbone interact. energy: 0.141 local terms energy: -135.215318 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -38.232 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: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -526.141505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.141505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.422539 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.234 local terms energy: -131.941041 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -489.607104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.607104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.801298 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -133.417 Base-Backbone interact. energy: -0.169 local terms energy: -118.613483 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -451.244039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.244039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.566833 (E_RNA) where: Base-Base interactions energy: -334.307 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.226 local terms energy: -121.032881 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 4.323 (S_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: 42 Temperature: 1.350000 Total energy: -474.316222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.316222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.298944 (E_RNA) where: Base-Base interactions energy: -355.535 where: short stacking energy: -131.548 Base-Backbone interact. energy: 4.650 local terms energy: -126.414108 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -35.790 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -597.625520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.625520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.781321 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.005 local terms energy: -165.101278 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -584.394964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.394964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656565 (E_RNA) where: Base-Base interactions energy: -432.016 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.001 local terms energy: -152.639410 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -587.991632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.991632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350888 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.285 local terms energy: -159.634738 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.868 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: 43 Temperature: 1.050000 Total energy: -589.571782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276382 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.157 local terms energy: -159.161501 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -537.965532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.965532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.860725 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -149.843 Base-Backbone interact. energy: 1.203 local terms energy: -140.588651 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -545.858651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.858651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.587001 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.528 local terms energy: -140.614776 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -510.007983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.007983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.309013 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.020 local terms energy: -126.067021 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -34.740 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: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -454.053699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.053699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.576020 (E_RNA) where: Base-Base interactions energy: -334.361 where: short stacking energy: -117.128 Base-Backbone interact. energy: -0.359 local terms energy: -124.856308 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -35.209 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: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -451.369501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.369501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.783125 (E_RNA) where: Base-Base interactions energy: -327.089 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.590 local terms energy: -129.103888 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 5.414 (S_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: 43 Temperature: 1.350000 Total energy: -451.011316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.011316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.017535 (E_RNA) where: Base-Base interactions energy: -333.948 where: short stacking energy: -127.267 Base-Backbone interact. energy: 1.579 local terms energy: -122.647825 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -32.333 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: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -603.756281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.756281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.869835 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.001 local terms energy: -167.992539 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.229 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -584.468434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.468434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504018 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.003 local terms energy: -160.179226 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -585.001148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.302481 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.004 local terms energy: -153.871806 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -575.853794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.853794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256234 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.293 local terms energy: -145.732444 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -525.948208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.948208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.336658 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -138.278 Base-Backbone interact. energy: -1.225 local terms energy: -139.707358 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -544.105552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.105552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.253965 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.416 local terms energy: -140.471357 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -500.254053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.254053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.407721 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -135.793 Base-Backbone interact. energy: 0.896 local terms energy: -131.081611 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -34.163 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -504.835786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.835786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.946832 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -133.562 Base-Backbone interact. energy: -0.038 local terms energy: -142.722246 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -37.928 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: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -472.901537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.901537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.494435 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -131.075 Base-Backbone interact. energy: -0.497 local terms energy: -124.664394 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -35.723 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: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -446.815092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.815092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.749810 (E_RNA) where: Base-Base interactions energy: -339.565 where: short stacking energy: -117.413 Base-Backbone interact. energy: 1.558 local terms energy: -112.742245 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -598.262301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.262301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.315970 (E_RNA) where: Base-Base interactions energy: -435.932 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.001 local terms energy: -162.831834 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -598.750283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.750283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.017642 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.000 local terms energy: -162.237044 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -48.077 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -583.079385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.079385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183804 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.245 local terms energy: -147.087657 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -570.578548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.751330 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.003 local terms energy: -144.994716 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -537.859763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.859763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.413486 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -142.833 Base-Backbone interact. energy: 3.161 local terms energy: -152.746086 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -501.386320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.386320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.030030 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.113 local terms energy: -136.895081 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 3.644 (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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -537.552085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.552085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.032758 (E_RNA) where: Base-Base interactions energy: -402.805 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.999 local terms energy: -134.228320 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -469.869789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.869789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.213518 (E_RNA) where: Base-Base interactions energy: -357.765 where: short stacking energy: -129.313 Base-Backbone interact. energy: 2.947 local terms energy: -116.396040 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -31.316 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: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -473.720478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.720478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.352915 (E_RNA) where: Base-Base interactions energy: -368.608 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.642 local terms energy: -109.103784 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -427.531996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.531996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.334152 (E_RNA) where: Base-Base interactions energy: -339.235 where: short stacking energy: -132.892 Base-Backbone interact. energy: -0.869 local terms energy: -96.230094 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 8.802 (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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -603.983543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.983543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.406231 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.002 local terms energy: -171.059875 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -593.060437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390043 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.000 local terms energy: -159.333910 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -589.322521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.322521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551011 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.015 local terms energy: -157.665359 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.662 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -580.507083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833634 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.002 local terms energy: -154.845191 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -534.815474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.815474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.136405 (E_RNA) where: Base-Base interactions energy: -393.057 where: short stacking energy: -139.191 Base-Backbone interact. energy: -1.179 local terms energy: -141.899795 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -513.480954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.480954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.199832 (E_RNA) where: Base-Base interactions energy: -382.881 where: short stacking energy: -144.526 Base-Backbone interact. energy: -1.135 local terms energy: -130.183887 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -36.218 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: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -536.765824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.913881 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -146.177 Base-Backbone interact. energy: -1.248 local terms energy: -139.039948 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -479.040573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.040573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.653860 (E_RNA) where: Base-Base interactions energy: -362.609 where: short stacking energy: -131.307 Base-Backbone interact. energy: 1.517 local terms energy: -124.562598 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -449.058692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.058692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.569784 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -128.203 Base-Backbone interact. energy: 0.145 local terms energy: -116.148946 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -37.752 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: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -437.449308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.449308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.328856 (E_RNA) where: Base-Base interactions energy: -319.949 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.073 local terms energy: -125.306161 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -604.699535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.699535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.773174 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.000 local terms energy: -168.155543 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -49.564 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -588.596775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833739 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.228 local terms energy: -160.465699 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.374 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -588.321932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652267 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.003 local terms energy: -158.806019 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -581.365673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.365673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673727 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.003 local terms energy: -153.988584 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -46.929 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -540.118725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.118725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.012330 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -143.988 Base-Backbone interact. energy: 0.078 local terms energy: -140.758579 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -39.405 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: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -533.042332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.745747 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.672 local terms energy: -137.669281 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -44.398 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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -507.980374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.980374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.918535 (E_RNA) where: Base-Base interactions energy: -377.782 where: short stacking energy: -139.289 Base-Backbone interact. energy: 1.940 local terms energy: -133.076455 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -491.844763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.439777 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -135.600 Base-Backbone interact. energy: 0.237 local terms energy: -124.172283 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -32.572 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -479.679195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.679195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.530500 (E_RNA) where: Base-Base interactions energy: -364.751 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.401 local terms energy: -120.378388 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -428.447264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.447264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.374682 (E_RNA) where: Base-Base interactions energy: -324.141 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.868 local terms energy: -109.365588 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -27.920 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: 48 Temperature: 0.900000 Total energy: -596.137150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.137150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.712665 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.013 local terms energy: -169.485151 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.543 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -598.140140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.228646 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.003 local terms energy: -170.066206 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -589.066456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406584 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.001 local terms energy: -162.408446 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.108 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -577.042914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.042914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406805 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.005 local terms energy: -158.392594 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -556.431009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.431009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833664 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.218 local terms energy: -149.612660 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -525.680425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.680425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.374720 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -141.337 Base-Backbone interact. energy: -1.970 local terms energy: -129.854786 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -510.147730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.147730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.238165 (E_RNA) where: Base-Base interactions energy: -369.953 where: short stacking energy: -140.283 Base-Backbone interact. energy: -1.244 local terms energy: -144.040654 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -479.035144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.035144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.380183 (E_RNA) where: Base-Base interactions energy: -354.967 where: short stacking energy: -130.572 Base-Backbone interact. energy: 0.940 local terms energy: -129.352643 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -481.542452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.542452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.430300 (E_RNA) where: Base-Base interactions energy: -369.836 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.362 local terms energy: -112.231670 where: bonds (distance) C4'-P energy: -8.553 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -441.631528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.631528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.684992 (E_RNA) where: Base-Base interactions energy: -336.564 where: short stacking energy: -115.959 Base-Backbone interact. energy: 1.492 local terms energy: -111.613042 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -601.905523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.905523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122992 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.041 local terms energy: -160.434490 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.026 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -592.681156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.681156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.807714 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.000 local terms energy: -159.513041 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -588.955530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.990711 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.001 local terms energy: -164.599491 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -580.207439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.207439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572536 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.048 local terms energy: -161.604152 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.673 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -542.093479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.093479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.684370 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.362 local terms energy: -137.086948 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -516.681501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.681501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.536937 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.072 local terms energy: -141.636351 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 1.855 (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: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -537.409568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.409568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.777381 (E_RNA) where: Base-Base interactions energy: -396.691 where: short stacking energy: -144.266 Base-Backbone interact. energy: -1.167 local terms energy: -139.919267 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -496.740187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.740187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.241544 (E_RNA) where: Base-Base interactions energy: -365.873 where: short stacking energy: -126.012 Base-Backbone interact. energy: 1.364 local terms energy: -134.732666 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -483.713105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.713105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.359050 (E_RNA) where: Base-Base interactions energy: -356.454 where: short stacking energy: -132.101 Base-Backbone interact. energy: 2.235 local terms energy: -131.139684 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -448.075883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.075883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.424335 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.697 local terms energy: -105.399466 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 3.348 (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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -604.510876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691513 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.000 local terms energy: -165.068803 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -48.484 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -596.689309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.803583 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.002 local terms energy: -163.173032 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -587.673813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.673813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.055740 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.001 local terms energy: -163.220507 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -572.411153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.411153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.776165 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.001 local terms energy: -147.501050 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -550.653950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.653950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152888 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -155.022 Base-Backbone interact. energy: 0.602 local terms energy: -144.334658 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -522.130979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.130979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.487077 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -146.714 Base-Backbone interact. energy: -0.229 local terms energy: -114.722098 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -35.438 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -494.617003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.617003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.707455 (E_RNA) where: Base-Base interactions energy: -363.659 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.189 local terms energy: -132.859771 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -514.231490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.231490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.921460 (E_RNA) where: Base-Base interactions energy: -378.787 where: short stacking energy: -137.040 Base-Backbone interact. energy: 3.842 local terms energy: -140.976580 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -39.293 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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -487.470560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.470560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.748492 (E_RNA) where: Base-Base interactions energy: -357.906 where: short stacking energy: -130.197 Base-Backbone interact. energy: 2.247 local terms energy: -134.088972 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -34.579 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: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -436.141371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.141371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.610339 (E_RNA) where: Base-Base interactions energy: -332.488 where: short stacking energy: -121.783 Base-Backbone interact. energy: 2.941 local terms energy: -111.063057 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -607.618678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.667797 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.001 local terms energy: -162.632338 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.807 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -604.443026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560424 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.000 local terms energy: -166.179506 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.390 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: 51 Temperature: 1.000000 Total energy: -595.039838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.232689 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.000 local terms energy: -166.419040 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.361 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -572.021154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.546020 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -165.070 Base-Backbone interact. energy: -1.093 local terms energy: -143.556318 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -549.820856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.820856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.113203 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -156.476 Base-Backbone interact. energy: 5.927 local terms energy: -151.827114 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -530.542344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.542344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.287197 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -140.889 Base-Backbone interact. energy: 1.004 local terms energy: -142.899856 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -500.691751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.691751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.042105 (E_RNA) where: Base-Base interactions energy: -373.067 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.047 local terms energy: -131.928963 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -502.100192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.100192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.848932 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -135.048 Base-Backbone interact. energy: 1.784 local terms energy: -129.310123 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -489.073371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.073371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.665345 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.343 local terms energy: -118.171957 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -454.570316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.570316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.301343 (E_RNA) where: Base-Base interactions energy: -334.958 where: short stacking energy: -113.586 Base-Backbone interact. energy: -0.145 local terms energy: -125.198123 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 5.731 (S_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: 52 Temperature: 0.900000 Total energy: -614.641899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.641899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.769030 (E_RNA) where: Base-Base interactions energy: -441.863 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.449 local terms energy: -172.457004 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -52.947 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -595.533515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.533515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797709 (E_RNA) where: Base-Base interactions energy: -434.847 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.001 local terms energy: -160.949743 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.096 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -585.241508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540307 (E_RNA) where: Base-Base interactions energy: -437.916 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.043 local terms energy: -147.581294 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -50.399 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -573.347486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.347486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.510673 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.007 local terms energy: -158.158871 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -519.537364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.537364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.832954 (E_RNA) where: Base-Base interactions energy: -389.103 where: short stacking energy: -143.742 Base-Backbone interact. energy: 0.319 local terms energy: -132.049488 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -37.347 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: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -531.459843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.459843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.695421 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -150.663 Base-Backbone interact. energy: 2.021 local terms energy: -138.484105 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -500.780920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.780920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.394790 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -142.047 Base-Backbone interact. energy: -0.598 local terms energy: -135.125643 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 3.614 (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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -502.605785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.605785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568899 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -133.750 Base-Backbone interact. energy: -0.982 local terms energy: -135.954392 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -513.566826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.566826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567100 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.068 local terms energy: -133.038944 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -41.613 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: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -437.926229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.926229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.964513 (E_RNA) where: Base-Base interactions energy: -338.830 where: short stacking energy: -126.477 Base-Backbone interact. energy: 0.003 local terms energy: -105.137355 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -603.044464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114007 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.013 local terms energy: -165.949616 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -594.782345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.782345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101363 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.001 local terms energy: -160.348045 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -586.433554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054285 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.007 local terms energy: -163.701005 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.820 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: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -573.657257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829565 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.001 local terms energy: -150.661612 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -510.171331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.057184 (E_RNA) where: Base-Base interactions energy: -377.424 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.927 local terms energy: -133.705731 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -37.464 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: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -543.401436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.401436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465002 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.106 local terms energy: -140.805434 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -44.483 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -493.273091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.273091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.548607 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -140.731 Base-Backbone interact. energy: 0.573 local terms energy: -130.455298 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -505.119942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.119942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862982 (E_RNA) where: Base-Base interactions energy: -381.342 where: short stacking energy: -137.424 Base-Backbone interact. energy: 0.415 local terms energy: -127.936174 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -500.083546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.083546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.564121 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -142.430 Base-Backbone interact. energy: 1.683 local terms energy: -130.593871 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -408.257134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.257134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.605853 (E_RNA) where: Base-Base interactions energy: -297.117 where: short stacking energy: -115.132 Base-Backbone interact. energy: -0.394 local terms energy: -121.095534 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 10.349 (S_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: 54 Temperature: 0.900000 Total energy: -602.131788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.237714 (E_RNA) where: Base-Base interactions energy: -436.607 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.000 local terms energy: -165.630266 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -594.249153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.436500 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.011 local terms energy: -159.781932 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -586.501500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.501500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590921 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.002 local terms energy: -160.621817 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -577.888991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.381516 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.041 local terms energy: -156.241358 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -535.059402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.059402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.383987 (E_RNA) where: Base-Base interactions energy: -388.795 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.110 local terms energy: -147.478326 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -522.153696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.153696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.155786 (E_RNA) where: Base-Base interactions energy: -391.313 where: short stacking energy: -143.206 Base-Backbone interact. energy: 0.189 local terms energy: -132.032702 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -502.149976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.149976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.154509 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.837 local terms energy: -124.730009 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -492.562437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.562437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.584327 (E_RNA) where: Base-Base interactions energy: -373.878 where: short stacking energy: -140.640 Base-Backbone interact. energy: 1.088 local terms energy: -123.794848 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 4.022 (S_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: 54 Temperature: 1.300000 Total energy: -493.987578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.987578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.035742 (E_RNA) where: Base-Base interactions energy: -365.975 where: short stacking energy: -131.139 Base-Backbone interact. energy: 6.238 local terms energy: -135.299201 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -41.273 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -413.143909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.143909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.257881 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -113.452 Base-Backbone interact. energy: 7.899 local terms energy: -111.645219 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -593.317328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.317328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.927920 (E_RNA) where: Base-Base interactions energy: -433.961 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.002 local terms energy: -159.964934 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.476 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -588.495065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870783 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.164 local terms energy: -155.914074 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -586.628017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.792549 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.000 local terms energy: -159.490584 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -589.449776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.589059 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.576 local terms energy: -154.674029 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -536.092372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.092372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.722262 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.174 local terms energy: -135.754994 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -41.636 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: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -539.221447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.221447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.912462 (E_RNA) where: Base-Base interactions energy: -391.920 where: short stacking energy: -137.581 Base-Backbone interact. energy: 1.968 local terms energy: -149.960561 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -505.517638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.517638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.575635 (E_RNA) where: Base-Base interactions energy: -370.235 where: short stacking energy: -133.050 Base-Backbone interact. energy: 3.166 local terms energy: -142.507328 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 4.058 (S_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: 55 Temperature: 1.250000 Total energy: -503.592961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.592961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.066443 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.662 local terms energy: -117.008932 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -464.563245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.563245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.069811 (E_RNA) where: Base-Base interactions energy: -347.613 where: short stacking energy: -129.314 Base-Backbone interact. energy: 1.685 local terms energy: -121.063787 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -392.778396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.778396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.965117 (E_RNA) where: Base-Base interactions energy: -298.524 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.626 local terms energy: -101.815143 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -591.365904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.932470 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.007 local terms energy: -165.748852 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -588.899511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133303 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.124 local terms energy: -153.835400 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.077 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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -593.504585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.504585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567530 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.002 local terms energy: -167.965301 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -591.338788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.338788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.760183 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.042 local terms energy: -170.959534 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -527.656444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.656444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.904251 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.248 local terms energy: -144.913691 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -512.842009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.842009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.361478 (E_RNA) where: Base-Base interactions energy: -378.004 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.265 local terms energy: -137.092023 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 2.519 (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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -525.177316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.177316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210736 (E_RNA) where: Base-Base interactions energy: -394.119 where: short stacking energy: -144.247 Base-Backbone interact. energy: 0.457 local terms energy: -132.548638 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -39.102 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: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -471.492371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.492371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.385394 (E_RNA) where: Base-Base interactions energy: -356.366 where: short stacking energy: -119.328 Base-Backbone interact. energy: 4.621 local terms energy: -125.639968 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -418.655915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.655915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.459486 (E_RNA) where: Base-Base interactions energy: -313.418 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.372 local terms energy: -108.669912 where: bonds (distance) C4'-P energy: -10.238 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -457.508602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.508602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.188038 (E_RNA) where: Base-Base interactions energy: -341.567 where: short stacking energy: -117.829 Base-Backbone interact. energy: -0.112 local terms energy: -118.509982 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -596.566487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900697 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.395 local terms energy: -157.750908 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.073 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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -596.930898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.930898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.111653 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.011 local terms energy: -163.123867 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -586.799421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.799421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269425 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.423 local terms energy: -158.973165 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -576.106381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.535839 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.004 local terms energy: -161.597834 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -50.099 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -532.402292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.402292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.971578 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.073 local terms energy: -143.254582 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -42.462 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: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -509.283549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.283549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053851 (E_RNA) where: Base-Base interactions energy: -382.831 where: short stacking energy: -132.391 Base-Backbone interact. energy: -0.359 local terms energy: -127.864436 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -38.577 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -517.134938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.134938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.467027 (E_RNA) where: Base-Base interactions energy: -382.777 where: short stacking energy: -140.423 Base-Backbone interact. energy: 2.043 local terms energy: -137.733019 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -38.071 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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -425.459817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.459817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.882415 (E_RNA) where: Base-Base interactions energy: -313.669 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.387 local terms energy: -115.826336 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 4.423 (S_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: 57 Temperature: 1.300000 Total energy: -471.943384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.943384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.155772 (E_RNA) where: Base-Base interactions energy: -359.228 where: short stacking energy: -131.674 Base-Backbone interact. energy: 1.297 local terms energy: -119.224200 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -464.809804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.809804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.688937 (E_RNA) where: Base-Base interactions energy: -349.850 where: short stacking energy: -124.497 Base-Backbone interact. energy: 2.606 local terms energy: -119.100377 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -601.775793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.082742 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.001 local terms energy: -169.332802 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -591.592194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927439 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.043 local terms energy: -161.758274 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -584.354105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.354105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.793534 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.002 local terms energy: -165.571429 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.052 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -579.390769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.390769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.643624 (E_RNA) where: Base-Base interactions energy: -417.659 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.001 local terms energy: -161.983849 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.770 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -534.431842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.431842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.922980 (E_RNA) where: Base-Base interactions energy: -399.150 where: short stacking energy: -146.469 Base-Backbone interact. energy: 0.090 local terms energy: -135.862552 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -509.987110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.987110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.679904 (E_RNA) where: Base-Base interactions energy: -378.931 where: short stacking energy: -138.862 Base-Backbone interact. energy: 3.007 local terms energy: -136.755949 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 2.693 (S_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: 58 Temperature: 1.200000 Total energy: -528.970369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.970369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.762781 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -141.818 Base-Backbone interact. energy: 0.733 local terms energy: -140.659471 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -435.090005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.090005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.644887 (E_RNA) where: Base-Base interactions energy: -327.031 where: short stacking energy: -115.596 Base-Backbone interact. energy: 0.652 local terms energy: -114.265452 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -470.625797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.625797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.739036 (E_RNA) where: Base-Base interactions energy: -339.041 where: short stacking energy: -130.197 Base-Backbone interact. energy: -1.630 local terms energy: -137.068574 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -463.230245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.230245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.945146 (E_RNA) where: Base-Base interactions energy: -343.361 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.306 local terms energy: -121.278101 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -596.790059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057733 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.241 local terms energy: -162.678888 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.386 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -587.463760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481774 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.292 local terms energy: -158.294104 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.268 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -589.405669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607492 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.001 local terms energy: -159.567736 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -540.463286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.644568 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.261 local terms energy: -145.736917 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -567.436201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.436201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956171 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.005 local terms energy: -153.382407 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -529.784772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.784772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.457137 (E_RNA) where: Base-Base interactions energy: -397.571 where: short stacking energy: -141.668 Base-Backbone interact. energy: 1.863 local terms energy: -134.749042 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -38.358 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -519.669588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.669588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.907202 (E_RNA) where: Base-Base interactions energy: -379.080 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.183 local terms energy: -141.644541 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.394 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: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -469.536413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.536413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.310630 (E_RNA) where: Base-Base interactions energy: -345.819 where: short stacking energy: -121.011 Base-Backbone interact. energy: 3.001 local terms energy: -130.492128 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -399.234928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.234928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.474904 (E_RNA) where: Base-Base interactions energy: -297.958 where: short stacking energy: -105.725 Base-Backbone interact. energy: -0.563 local terms energy: -107.954194 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -472.231433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.231433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.710572 (E_RNA) where: Base-Base interactions energy: -353.283 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.258 local terms energy: -121.169574 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -38.916 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: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -595.321608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.321608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.509228 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.001 local terms energy: -158.608593 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -47.686 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -586.084551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.084551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487851 (E_RNA) where: Base-Base interactions energy: -430.263 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.631 local terms energy: -155.593362 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.928 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -575.405895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632094 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.001 local terms energy: -153.428674 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -547.663321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.663321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.432215 (E_RNA) where: Base-Base interactions energy: -407.309 where: short stacking energy: -151.486 Base-Backbone interact. energy: 0.218 local terms energy: -142.341142 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 1.769 (S_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: 60 Temperature: 1.100000 Total energy: -572.768602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.768602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126377 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.000 local terms energy: -152.606399 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -526.552677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.552677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.300692 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -137.690 Base-Backbone interact. energy: 0.267 local terms energy: -133.256443 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -39.513 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -488.855326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.855326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512797 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -131.993 Base-Backbone interact. energy: 2.656 local terms energy: -127.704600 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -507.491298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.491298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604511 (E_RNA) where: Base-Base interactions energy: -378.022 where: short stacking energy: -137.479 Base-Backbone interact. energy: 1.069 local terms energy: -131.651173 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -36.704 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -498.644954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.644954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.797467 (E_RNA) where: Base-Base interactions energy: -373.017 where: short stacking energy: -140.495 Base-Backbone interact. energy: 2.542 local terms energy: -130.322575 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -38.389 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: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -401.729137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.729137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.223599 (E_RNA) where: Base-Base interactions energy: -296.003 where: short stacking energy: -110.395 Base-Backbone interact. energy: 0.903 local terms energy: -110.124220 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -594.726501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.943103 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.000 local terms energy: -160.104131 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -587.016351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.016351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180882 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.000 local terms energy: -148.527895 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -586.153181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.153181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499239 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.002 local terms energy: -158.054469 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.812 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -535.003223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.003223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.368089 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.921 local terms energy: -138.736105 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 1.365 (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: 61 Temperature: 1.100000 Total energy: -582.389665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.389665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.676899 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.632 local terms energy: -160.695075 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -521.548742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.548742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.813928 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -142.700 Base-Backbone interact. energy: -1.894 local terms energy: -130.693286 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -34.496 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -513.439464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.439464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.668580 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.541 local terms energy: -139.036541 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -527.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174825 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.430 local terms energy: -130.822745 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -485.477646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.477646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.367430 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -135.793 Base-Backbone interact. energy: 4.554 local terms energy: -128.764434 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -406.073779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.073779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.583573 (E_RNA) where: Base-Base interactions energy: -298.846 where: short stacking energy: -105.700 Base-Backbone interact. energy: 1.340 local terms energy: -117.077437 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -602.076588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.380007 (E_RNA) where: Base-Base interactions energy: -444.000 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.001 local terms energy: -158.379184 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.501 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: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -592.091410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543967 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.002 local terms energy: -155.758632 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -544.349025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.349025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204925 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.168 local terms energy: -139.035346 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -37.878 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: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -587.905020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.905020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071867 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -154.782606 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.874 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -506.390009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.390009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.770561 (E_RNA) where: Base-Base interactions energy: -373.428 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.464 local terms energy: -134.878700 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -566.777872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.777872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.171965 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.001 local terms energy: -153.660906 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -505.820712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.820712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.196476 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -136.811 Base-Backbone interact. energy: -2.959 local terms energy: -132.914098 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -499.327588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.327588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.120186 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -133.018 Base-Backbone interact. energy: -1.307 local terms energy: -135.037964 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -36.351 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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -494.561711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.561711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.028435 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -132.363 Base-Backbone interact. energy: 0.066 local terms energy: -128.802351 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -35.308 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -408.063685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.063685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.438337 (E_RNA) where: Base-Base interactions energy: -316.951 where: short stacking energy: -117.885 Base-Backbone interact. energy: 11.296 local terms energy: -112.783249 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 10.375 (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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -606.868437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.868437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.951401 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.005 local terms energy: -166.519899 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -598.517095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.517095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563656 (E_RNA) where: Base-Base interactions energy: -434.223 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.000 local terms energy: -164.687540 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -547.476143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873322 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.025 local terms energy: -149.027316 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -539.647812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.647812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.334654 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -142.751 Base-Backbone interact. energy: 0.321 local terms energy: -136.494143 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -574.608135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.608135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861749 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.001 local terms energy: -155.590676 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -555.617856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.617856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.139918 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.002 local terms energy: -149.512666 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -523.228047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.228047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.556931 (E_RNA) where: Base-Base interactions energy: -379.382 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.536 local terms energy: -144.639017 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -42.174 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: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -515.788722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.788722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.416330 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.795 local terms energy: -129.004755 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -480.958334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.983850 (E_RNA) where: Base-Base interactions energy: -361.905 where: short stacking energy: -124.137 Base-Backbone interact. energy: 0.642 local terms energy: -121.720239 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -30.603 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: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -397.999657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.999657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.199965 (E_RNA) where: Base-Base interactions energy: -294.898 where: short stacking energy: -110.684 Base-Backbone interact. energy: -0.724 local terms energy: -116.578473 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 14.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -602.591813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.591813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768277 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -162.645 Base-Backbone interact. energy: 0.225 local terms energy: -165.546099 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -590.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324399 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.015 local terms energy: -159.653588 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -546.735708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.735708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193659 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -151.281 Base-Backbone interact. energy: 3.370 local terms energy: -152.691001 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -535.948854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.948854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486752 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -141.006 Base-Backbone interact. energy: 2.948 local terms energy: -147.349073 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -38.125 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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -565.495317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.495317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600165 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.001 local terms energy: -145.396423 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -565.458220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221505 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.412 local terms energy: -159.576644 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -47.660 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: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -513.404078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.404078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.077012 (E_RNA) where: Base-Base interactions energy: -375.350 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.055 local terms energy: -140.671883 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 2.673 (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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -515.956919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.956919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.297540 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -136.016 Base-Backbone interact. energy: -1.416 local terms energy: -137.054783 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 1.341 (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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -485.747074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.747074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330471 (E_RNA) where: Base-Base interactions energy: -369.648 where: short stacking energy: -139.657 Base-Backbone interact. energy: -1.697 local terms energy: -116.984917 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -35.634 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: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -409.408360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.408360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.466920 (E_RNA) where: Base-Base interactions energy: -299.936 where: short stacking energy: -112.263 Base-Backbone interact. energy: 3.619 local terms energy: -121.149464 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -34.076 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: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -601.137739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.137739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.381742 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -169.392 Base-Backbone interact. energy: 0.512 local terms energy: -165.910285 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -52.104 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -595.040666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.040666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175911 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -164.282 Base-Backbone interact. energy: 1.437 local terms energy: -159.363136 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -52.157 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -545.046651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.046651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.868784 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.895 local terms energy: -148.163916 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -568.860763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.860763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334500 (E_RNA) where: Base-Base interactions energy: -415.125 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.002 local terms energy: -154.207048 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -516.087386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.087386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.713060 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -136.705 Base-Backbone interact. energy: -1.036 local terms energy: -131.164846 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -36.523 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -558.412517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.412517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883876 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.005 local terms energy: -143.585685 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -512.249265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.249265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.898599 (E_RNA) where: Base-Base interactions energy: -389.746 where: short stacking energy: -142.243 Base-Backbone interact. energy: 2.972 local terms energy: -126.124209 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -505.506221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.506221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.344534 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -138.509 Base-Backbone interact. energy: 2.492 local terms energy: -127.713316 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -484.717800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.717800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.469850 (E_RNA) where: Base-Base interactions energy: -364.389 where: short stacking energy: -137.096 Base-Backbone interact. energy: -0.915 local terms energy: -124.165704 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 4.752 (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: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -423.051228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.051228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.006941 (E_RNA) where: Base-Base interactions energy: -326.075 where: short stacking energy: -115.475 Base-Backbone interact. energy: 2.334 local terms energy: -107.265393 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 7.956 (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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -605.496582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633408 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.003 local terms energy: -164.853124 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -50.299 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: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -598.979926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.979926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.390576 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.018 local terms energy: -168.023462 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -585.737509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.737509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893132 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.000 local terms energy: -162.843383 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.694 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: 66 Temperature: 1.050000 Total energy: -545.984538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.547978 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -148.745 Base-Backbone interact. energy: 0.579 local terms energy: -136.811564 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -512.438904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.438904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.227206 (E_RNA) where: Base-Base interactions energy: -387.769 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.967 local terms energy: -131.491310 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 7.788 (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: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -561.230456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.622912 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -154.457 Base-Backbone interact. energy: 0.471 local terms energy: -146.544577 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -519.223162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.223162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.080628 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -138.826 Base-Backbone interact. energy: 1.981 local terms energy: -130.685255 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -496.346407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.346407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.957323 (E_RNA) where: Base-Base interactions energy: -372.726 where: short stacking energy: -135.901 Base-Backbone interact. energy: 1.365 local terms energy: -126.597073 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -40.681 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -503.530086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.530086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.477786 (E_RNA) where: Base-Base interactions energy: -374.617 where: short stacking energy: -139.989 Base-Backbone interact. energy: 0.047 local terms energy: -131.907783 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -422.532584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.532584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.403709 (E_RNA) where: Base-Base interactions energy: -323.271 where: short stacking energy: -111.967 Base-Backbone interact. energy: 3.336 local terms energy: -107.468043 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 4.871 (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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -600.835337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.835337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.941802 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.000 local terms energy: -164.968264 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -599.124862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.124862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228785 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.123 local terms energy: -159.022452 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -595.280226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.280226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456156 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.003 local terms energy: -163.808219 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -538.870538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.870538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.167763 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.009 local terms energy: -142.947810 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 1.297 (S_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: 67 Temperature: 1.100000 Total energy: -509.542753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.542753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303758 (E_RNA) where: Base-Base interactions energy: -380.972 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.471 local terms energy: -129.860721 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 1.761 (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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -572.797114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.797114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.207364 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.003 local terms energy: -154.718597 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -516.781470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.781470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.739357 (E_RNA) where: Base-Base interactions energy: -385.543 where: short stacking energy: -149.966 Base-Backbone interact. energy: 1.117 local terms energy: -134.312923 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -492.415522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.415522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.802458 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -122.182 Base-Backbone interact. energy: -1.107 local terms energy: -123.923470 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -494.970268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.970268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.236565 (E_RNA) where: Base-Base interactions energy: -363.073 where: short stacking energy: -131.990 Base-Backbone interact. energy: 0.056 local terms energy: -136.219311 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -421.875099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.875099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.362565 (E_RNA) where: Base-Base interactions energy: -314.950 where: short stacking energy: -113.199 Base-Backbone interact. energy: 3.755 local terms energy: -119.166674 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 8.487 (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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -595.536982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.536982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763179 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.001 local terms energy: -159.611773 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -587.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148451 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.041 local terms energy: -160.511510 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -47.400 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -590.714169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027108 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.042 local terms energy: -162.485589 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -542.849394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.849394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.732513 (E_RNA) where: Base-Base interactions energy: -393.489 where: short stacking energy: -148.488 Base-Backbone interact. energy: 2.722 local terms energy: -152.965334 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -576.125016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332349 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.001 local terms energy: -147.367076 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -516.955090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.955090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.621825 (E_RNA) where: Base-Base interactions energy: -381.936 where: short stacking energy: -138.053 Base-Backbone interact. energy: 0.455 local terms energy: -137.140498 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -36.909 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -509.441593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.230164 (E_RNA) where: Base-Base interactions energy: -378.522 where: short stacking energy: -137.241 Base-Backbone interact. energy: 1.652 local terms energy: -135.359795 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -40.712 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -489.819061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.819061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.065368 (E_RNA) where: Base-Base interactions energy: -368.341 where: short stacking energy: -125.714 Base-Backbone interact. energy: -0.041 local terms energy: -122.682939 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -36.647 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -492.295142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.295142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.946498 (E_RNA) where: Base-Base interactions energy: -365.569 where: short stacking energy: -138.942 Base-Backbone interact. energy: 1.325 local terms energy: -130.702493 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -389.674416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.674416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.453689 (E_RNA) where: Base-Base interactions energy: -300.557 where: short stacking energy: -116.127 Base-Backbone interact. energy: 0.308 local terms energy: -102.204040 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 12.779 (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: 69 Temperature: 0.900000 Total energy: -603.133016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.133016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194696 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.000 local terms energy: -176.371143 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -601.698897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.698897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.107222 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.002 local terms energy: -166.909781 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -589.797640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.797640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203267 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.002 local terms energy: -154.785814 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.202 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.572681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.688391 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.578 local terms energy: -163.850481 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -534.984256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.984256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.669184 (E_RNA) where: Base-Base interactions energy: -402.779 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.157 local terms energy: -133.732780 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 1.685 (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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -524.798222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.798222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.349954 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -142.768 Base-Backbone interact. energy: -1.146 local terms energy: -134.178262 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -508.611791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.611791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.760189 (E_RNA) where: Base-Base interactions energy: -384.955 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.672 local terms energy: -124.134099 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -38.434 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -507.812267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.812267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.055528 (E_RNA) where: Base-Base interactions energy: -376.250 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.664 local terms energy: -133.142142 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -479.220993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.220993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.866716 (E_RNA) where: Base-Base interactions energy: -362.883 where: short stacking energy: -127.246 Base-Backbone interact. energy: 5.060 local terms energy: -122.043226 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -37.306 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -415.373109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.373109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.870846 (E_RNA) where: Base-Base interactions energy: -321.793 where: short stacking energy: -114.220 Base-Backbone interact. energy: -0.081 local terms energy: -96.996901 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -29.504 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -604.574803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.574803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868789 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.125 local terms energy: -171.891220 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -593.486746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.486746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.629549 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.071 local terms energy: -175.297424 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -589.711133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.711133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338438 (E_RNA) where: Base-Base interactions energy: -433.502 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.002 local terms energy: -156.834705 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.707 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -576.878379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.878379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160324 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.122 local terms energy: -150.793543 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -538.329979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.329979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.088316 (E_RNA) where: Base-Base interactions energy: -400.549 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.702 local terms energy: -137.837572 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -37.154 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: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -528.844479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.844479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.725194 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -138.200 Base-Backbone interact. energy: -1.084 local terms energy: -146.904052 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 1.881 (S_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: 70 Temperature: 1.200000 Total energy: -516.796064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.796064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.849031 (E_RNA) where: Base-Base interactions energy: -375.648 where: short stacking energy: -139.297 Base-Backbone interact. energy: 0.802 local terms energy: -144.003332 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 2.053 (S_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: 70 Temperature: 1.250000 Total energy: -505.577946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.577946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539230 (E_RNA) where: Base-Base interactions energy: -373.481 where: short stacking energy: -138.590 Base-Backbone interact. energy: 1.184 local terms energy: -135.242089 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 1.961 (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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -417.300282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.300282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.863676 (E_RNA) where: Base-Base interactions energy: -313.116 where: short stacking energy: -110.176 Base-Backbone interact. energy: 0.603 local terms energy: -112.350543 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -450.156057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.156057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.710051 (E_RNA) where: Base-Base interactions energy: -335.693 where: short stacking energy: -130.743 Base-Backbone interact. energy: 0.214 local terms energy: -120.230402 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 5.554 (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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -597.147738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.147738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342485 (E_RNA) where: Base-Base interactions energy: -443.238 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.289 local terms energy: -153.814981 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -600.542409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.542409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675468 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.001 local terms energy: -161.503489 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -597.741647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.741647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990378 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.295 local terms energy: -162.991907 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -578.186423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314687 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.000 local terms energy: -158.227943 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -539.067589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.256614 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -143.834 Base-Backbone interact. energy: 0.595 local terms energy: -137.981352 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -510.561461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.561461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.376934 (E_RNA) where: Base-Base interactions energy: -380.173 where: short stacking energy: -141.068 Base-Backbone interact. energy: -0.511 local terms energy: -133.693391 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -515.030293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.030293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.123137 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.445 local terms energy: -132.209833 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -511.601175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.601175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.187166 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -137.811 Base-Backbone interact. energy: 0.663 local terms energy: -137.026906 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -35.246 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: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -415.564556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.564556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.489997 (E_RNA) where: Base-Base interactions energy: -308.290 where: short stacking energy: -113.048 Base-Backbone interact. energy: 0.955 local terms energy: -113.154826 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -30.633 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: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -495.717150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.717150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.889193 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -128.094 Base-Backbone interact. energy: -0.077 local terms energy: -125.324134 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -38.862 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: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -606.189989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.189989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.275398 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.126 local terms energy: -168.336241 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -602.373665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.534943 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.003 local terms energy: -166.172938 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -590.246474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.313119 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.001 local terms energy: -160.137589 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -582.301973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.301973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718873 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.000 local terms energy: -160.801545 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.983 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -539.172413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778132 (E_RNA) where: Base-Base interactions energy: -390.022 where: short stacking energy: -141.483 Base-Backbone interact. energy: -1.128 local terms energy: -148.627944 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -517.280452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.280452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.825529 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -139.812 Base-Backbone interact. energy: 6.112 local terms energy: -133.089134 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -498.143123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.143123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.710867 (E_RNA) where: Base-Base interactions energy: -384.435 where: short stacking energy: -137.710 Base-Backbone interact. energy: 0.614 local terms energy: -114.889162 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -37.448 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -494.382463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.382463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.306786 (E_RNA) where: Base-Base interactions energy: -364.546 where: short stacking energy: -128.420 Base-Backbone interact. energy: 1.734 local terms energy: -133.495136 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 1.924 (S_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: 72 Temperature: 1.300000 Total energy: -504.024001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.024001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.769202 (E_RNA) where: Base-Base interactions energy: -365.531 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.661 local terms energy: -138.576832 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -36.753 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -426.245484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.245484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.178933 (E_RNA) where: Base-Base interactions energy: -303.611 where: short stacking energy: -113.238 Base-Backbone interact. energy: -0.839 local terms energy: -127.728695 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -597.990874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162591 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.001 local terms energy: -160.265664 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -603.619073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.619073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794839 (E_RNA) where: Base-Base interactions energy: -434.845 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.000 local terms energy: -168.949254 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.163 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: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -581.457318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.457318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732085 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.124 local terms energy: -161.064352 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -586.974726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147494 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.122 local terms energy: -158.858716 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -535.268775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.268775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.416531 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.461 local terms energy: -142.716453 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -42.908 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -508.010160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.010160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.269385 (E_RNA) where: Base-Base interactions energy: -373.444 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.333 local terms energy: -135.492307 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -499.644117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.644117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.208804 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -140.291 Base-Backbone interact. energy: -0.795 local terms energy: -124.684684 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -37.464 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -526.561044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.561044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.767650 (E_RNA) where: Base-Base interactions energy: -395.010 where: short stacking energy: -139.127 Base-Backbone interact. energy: 2.089 local terms energy: -133.846308 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -490.996776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.996776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.133889 (E_RNA) where: Base-Base interactions energy: -362.934 where: short stacking energy: -137.404 Base-Backbone interact. energy: -0.292 local terms energy: -129.907502 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -36.381 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: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -415.937806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.937806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.858434 (E_RNA) where: Base-Base interactions energy: -299.735 where: short stacking energy: -115.096 Base-Backbone interact. energy: -0.384 local terms energy: -125.740119 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -601.627535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.826257 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -163.374 Base-Backbone interact. energy: 0.162 local terms energy: -167.341441 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -605.999289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.999289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094131 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.041 local terms energy: -169.140833 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -588.796423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.796423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.298387 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.007 local terms energy: -162.488804 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.079 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -583.365123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.365123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.918297 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.002 local terms energy: -153.637697 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -540.188223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.188223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.115713 (E_RNA) where: Base-Base interactions energy: -396.404 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.129 local terms energy: -144.583265 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -40.660 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -524.456683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.456683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.245591 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -144.765 Base-Backbone interact. energy: 3.808 local terms energy: -148.845015 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -39.255 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -513.285421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.285421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.001926 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.472 local terms energy: -135.983973 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -38.640 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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -505.983379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.983379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.476394 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -137.578 Base-Backbone interact. energy: 1.195 local terms energy: -129.349934 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -414.661090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.661090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.847287 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -122.619 Base-Backbone interact. energy: 6.380 local terms energy: -100.218570 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 11.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -477.630237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.630237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.394302 (E_RNA) where: Base-Base interactions energy: -342.248 where: short stacking energy: -139.600 Base-Backbone interact. energy: -0.353 local terms energy: -137.793451 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -38.171 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: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -600.802033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.802033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.121597 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.000 local terms energy: -168.351270 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -51.721 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -595.888198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.042869 (E_RNA) where: Base-Base interactions energy: -438.571 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.000 local terms energy: -157.471194 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.305 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: 75 Temperature: 1.000000 Total energy: -592.819095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997003 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.000 local terms energy: -158.233799 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -582.173977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.173977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.344825 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.011 local terms energy: -155.461490 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -552.329073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602310 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.125 local terms energy: -144.207300 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -40.447 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -536.688547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.294666 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.461 local terms energy: -139.321865 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -39.741 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -529.439253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.439253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.552776 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.174 local terms energy: -137.830570 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -433.684101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.684101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.327015 (E_RNA) where: Base-Base interactions energy: -322.859 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.421 local terms energy: -118.047093 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -29.515 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -507.615104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.615104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.311415 (E_RNA) where: Base-Base interactions energy: -376.174 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.801 local terms energy: -131.336840 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -469.658032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.658032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.331410 (E_RNA) where: Base-Base interactions energy: -346.310 where: short stacking energy: -126.700 Base-Backbone interact. energy: 1.889 local terms energy: -127.910244 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -595.620100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.620100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.004058 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.000 local terms energy: -166.516588 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -51.597 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -595.405392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144138 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.002 local terms energy: -163.016389 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.688 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -586.708094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.708094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034764 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.212 local terms energy: -162.979893 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -588.325862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.325862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.517341 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.002 local terms energy: -156.012528 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -543.179264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.179264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.754534 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -147.043 Base-Backbone interact. energy: 2.214 local terms energy: -138.787986 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -511.595848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.595848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.783437 (E_RNA) where: Base-Base interactions energy: -373.524 where: short stacking energy: -139.202 Base-Backbone interact. energy: -1.776 local terms energy: -141.483301 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -39.036 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -527.104304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.104304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.792805 (E_RNA) where: Base-Base interactions energy: -384.853 where: short stacking energy: -139.581 Base-Backbone interact. energy: 0.017 local terms energy: -142.956344 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -427.089743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.089743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.471504 (E_RNA) where: Base-Base interactions energy: -328.732 where: short stacking energy: -125.723 Base-Backbone interact. energy: -0.382 local terms energy: -106.358267 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -466.123603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.123603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.437770 (E_RNA) where: Base-Base interactions energy: -355.583 where: short stacking energy: -131.303 Base-Backbone interact. energy: 1.763 local terms energy: -121.617277 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 9.314 (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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -472.982302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.982302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.156297 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -130.246 Base-Backbone interact. energy: -0.657 local terms energy: -124.036069 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 6.174 (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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -598.785910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.785910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.080122 (E_RNA) where: Base-Base interactions energy: -443.245 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.001 local terms energy: -155.834697 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.298 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -578.827242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.036653 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.001 local terms energy: -148.769710 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.520 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -591.050642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.050642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.405262 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.003 local terms energy: -165.397661 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -576.773710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017201 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.000 local terms energy: -151.567795 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -529.610257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.610257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.330104 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -150.693 Base-Backbone interact. energy: 4.204 local terms energy: -137.965538 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -40.978 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -520.063983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.063983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.755385 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -140.101 Base-Backbone interact. energy: 0.679 local terms energy: -141.030942 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -512.596241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.596241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.908087 (E_RNA) where: Base-Base interactions energy: -387.219 where: short stacking energy: -139.412 Base-Backbone interact. energy: -1.777 local terms energy: -123.911663 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -485.110220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.110220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.223291 (E_RNA) where: Base-Base interactions energy: -370.531 where: short stacking energy: -141.168 Base-Backbone interact. energy: 2.371 local terms energy: -119.063432 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -36.141 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: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -398.112955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.112955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.218491 (E_RNA) where: Base-Base interactions energy: -291.423 where: short stacking energy: -107.620 Base-Backbone interact. energy: -0.816 local terms energy: -108.980238 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -489.492396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.492396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.183983 (E_RNA) where: Base-Base interactions energy: -364.856 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.950 local terms energy: -128.378591 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -593.121944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.121944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290150 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.044 local terms energy: -156.930928 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -49.559 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -600.418269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.418269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617025 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.002 local terms energy: -166.057713 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -48.082 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: 78 Temperature: 1.000000 Total energy: -587.469510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.469510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629278 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.158 local terms energy: -159.172558 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -48.292 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: 78 Temperature: 1.050000 Total energy: -581.122465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.206568 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.527 local terms energy: -156.612770 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -536.022500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.022500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.607788 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -145.942 Base-Backbone interact. energy: 1.442 local terms energy: -137.083453 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -39.596 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: 78 Temperature: 1.150000 Total energy: -530.154794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.154794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.915621 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -135.970 Base-Backbone interact. energy: -0.701 local terms energy: -128.455386 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -497.263537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.263537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.245762 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.216 local terms energy: -129.086030 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -510.180422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.180422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.937831 (E_RNA) where: Base-Base interactions energy: -386.957 where: short stacking energy: -140.020 Base-Backbone interact. energy: -0.574 local terms energy: -124.406662 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -502.363371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.363371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.497869 (E_RNA) where: Base-Base interactions energy: -362.138 where: short stacking energy: -137.046 Base-Backbone interact. energy: 1.643 local terms energy: -143.002083 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -401.765443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.765443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.575439 (E_RNA) where: Base-Base interactions energy: -304.427 where: short stacking energy: -118.321 Base-Backbone interact. energy: 1.777 local terms energy: -105.924764 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -604.443810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.544159 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.011 local terms energy: -165.124805 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -597.098175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.263210 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.001 local terms energy: -162.148385 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -594.296904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.296904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682822 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.239 local terms energy: -164.162984 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -574.974919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.463154 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.003 local terms energy: -157.895331 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -534.950152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.950152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.361122 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.234 local terms energy: -130.569192 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -37.920 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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -524.101253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.101253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824524 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -139.442 Base-Backbone interact. energy: 1.463 local terms energy: -131.415941 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -37.291 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -522.733061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.733061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915500 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -136.729 Base-Backbone interact. energy: 0.106 local terms energy: -131.160867 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -37.445 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -503.550241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.436770 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.747 local terms energy: -132.660099 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -502.732943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.732943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.603326 (E_RNA) where: Base-Base interactions energy: -378.982 where: short stacking energy: -140.850 Base-Backbone interact. energy: -0.612 local terms energy: -124.010114 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -384.166360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.166360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.431143 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -103.361 Base-Backbone interact. energy: 0.376 local terms energy: -113.777896 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 10.265 (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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -600.384675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.384675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805922 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.001 local terms energy: -164.760172 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -603.944558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.944558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.075473 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.000 local terms energy: -169.061897 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -595.937564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.076679 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.000 local terms energy: -162.702119 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -584.963726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.963726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.333645 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -153.547741 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -512.505323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.505323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.452312 (E_RNA) where: Base-Base interactions energy: -386.558 where: short stacking energy: -145.754 Base-Backbone interact. energy: 3.721 local terms energy: -131.615726 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -535.922963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.735817 (E_RNA) where: Base-Base interactions energy: -390.089 where: short stacking energy: -134.433 Base-Backbone interact. energy: 0.029 local terms energy: -146.675421 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -40.537 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: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -509.370682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.370682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.311997 (E_RNA) where: Base-Base interactions energy: -368.834 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.271 local terms energy: -141.207085 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -489.972206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.972206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.121277 (E_RNA) where: Base-Base interactions energy: -364.156 where: short stacking energy: -128.510 Base-Backbone interact. energy: -0.299 local terms energy: -129.666683 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -36.691 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: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -475.523085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.523085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.655401 (E_RNA) where: Base-Base interactions energy: -351.451 where: short stacking energy: -129.761 Base-Backbone interact. energy: 3.916 local terms energy: -131.120503 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -33.696 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: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -391.053845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.053845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.379886 (E_RNA) where: Base-Base interactions energy: -287.468 where: short stacking energy: -105.570 Base-Backbone interact. energy: -1.401 local terms energy: -109.859708 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -602.663259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.663259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.900191 (E_RNA) where: Base-Base interactions energy: -437.524 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.006 local terms energy: -165.370566 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.399 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -593.069196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.069196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566292 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.001 local terms energy: -163.043494 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -589.683820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.683820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788439 (E_RNA) where: Base-Base interactions energy: -432.205 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.156 local terms energy: -157.427416 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -585.379492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.379492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540246 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.011 local terms energy: -160.758176 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -528.785165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.785165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.124525 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -130.729 Base-Backbone interact. energy: -0.487 local terms energy: -142.480868 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -534.496193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.496193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.970503 (E_RNA) where: Base-Base interactions energy: -385.587 where: short stacking energy: -138.247 Base-Backbone interact. energy: 5.390 local terms energy: -154.773905 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -507.478729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.478729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.858906 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -136.210 Base-Backbone interact. energy: 1.174 local terms energy: -131.473447 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -35.737 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -503.234636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.234636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.149819 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -143.450 Base-Backbone interact. energy: 2.971 local terms energy: -130.375235 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -35.867 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -491.434534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.434534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.325861 (E_RNA) where: Base-Base interactions energy: -367.437 where: short stacking energy: -136.194 Base-Backbone interact. energy: 1.183 local terms energy: -130.071611 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -400.434549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.434549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.304490 (E_RNA) where: Base-Base interactions energy: -306.771 where: short stacking energy: -117.877 Base-Backbone interact. energy: 1.875 local terms energy: -107.469596 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 11.870 (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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -605.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805347 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.000 local terms energy: -166.190704 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -594.533025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.533025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.621389 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -168.326 Base-Backbone interact. energy: 0.212 local terms energy: -159.424056 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -593.591557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876276 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.002 local terms energy: -157.123432 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -583.528154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.528154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.000064 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.585 local terms energy: -161.759633 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -533.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.927523 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.098 local terms energy: -139.784148 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -505.930352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.265676 (E_RNA) where: Base-Base interactions energy: -378.866 where: short stacking energy: -140.668 Base-Backbone interact. energy: 0.095 local terms energy: -128.494046 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -31.619 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -507.847341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.847341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.280585 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -129.418 Base-Backbone interact. energy: 1.940 local terms energy: -138.229188 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -36.538 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -526.077750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.077750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.818658 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -142.671 Base-Backbone interact. energy: 0.300 local terms energy: -139.663877 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -35.959 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -419.403821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.403821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.831215 (E_RNA) where: Base-Base interactions energy: -317.049 where: short stacking energy: -124.035 Base-Backbone interact. energy: -0.988 local terms energy: -111.794739 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 10.427 (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: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -487.744256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.744256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.037337 (E_RNA) where: Base-Base interactions energy: -365.613 where: short stacking energy: -129.857 Base-Backbone interact. energy: 0.651 local terms energy: -124.075956 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.671348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.671348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932176 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.001 local terms energy: -172.379975 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.352 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: 83 Temperature: 0.950000 Total energy: -601.840791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.840791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130665 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.002 local terms energy: -167.560547 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -582.110759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245328 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.002 local terms energy: -159.254329 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -580.216336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512135 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.001 local terms energy: -156.155945 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -535.896630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.896630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324619 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -142.917 Base-Backbone interact. energy: -0.407 local terms energy: -130.739179 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -39.765 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -520.888830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.888830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.628838 (E_RNA) where: Base-Base interactions energy: -389.648 where: short stacking energy: -142.715 Base-Backbone interact. energy: -1.600 local terms energy: -130.474364 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -505.695898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.695898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.225638 (E_RNA) where: Base-Base interactions energy: -360.670 where: short stacking energy: -140.586 Base-Backbone interact. energy: 0.276 local terms energy: -147.831126 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -503.195288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.195288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880847 (E_RNA) where: Base-Base interactions energy: -377.591 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.458 local terms energy: -125.831769 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -34.214 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: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -414.604368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.604368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.734557 (E_RNA) where: Base-Base interactions energy: -302.477 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.744 local terms energy: -121.513633 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -471.795279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.795279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.553606 (E_RNA) where: Base-Base interactions energy: -361.790 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.367 local terms energy: -112.396242 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -606.388528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.723562 (E_RNA) where: Base-Base interactions energy: -444.835 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.242 local terms energy: -161.647067 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -597.567775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.567775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.813039 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.014 local terms energy: -161.919194 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -584.150526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.279944 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.005 local terms energy: -150.526809 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -592.068469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302359 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.334 local terms energy: -155.321650 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -52.630 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -532.275997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.275997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.939502 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -143.420 Base-Backbone interact. energy: 1.657 local terms energy: -137.763230 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -38.631 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -531.416196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.416196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.257229 (E_RNA) where: Base-Base interactions energy: -397.900 where: short stacking energy: -145.523 Base-Backbone interact. energy: 5.958 local terms energy: -140.314755 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -512.665494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.665494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.440392 (E_RNA) where: Base-Base interactions energy: -388.268 where: short stacking energy: -141.220 Base-Backbone interact. energy: 0.362 local terms energy: -125.533839 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -501.642807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.642807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.462746 (E_RNA) where: Base-Base interactions energy: -366.819 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.168 local terms energy: -137.475417 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 2.820 (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: 84 Temperature: 1.300000 Total energy: -506.196910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.196910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.796143 (E_RNA) where: Base-Base interactions energy: -382.306 where: short stacking energy: -136.630 Base-Backbone interact. energy: 0.914 local terms energy: -128.403981 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -403.252805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.252805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.389645 (E_RNA) where: Base-Base interactions energy: -306.366 where: short stacking energy: -110.621 Base-Backbone interact. energy: 2.451 local terms energy: -107.473866 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -605.941470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151542 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.001 local terms energy: -169.236189 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -51.555 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: 85 Temperature: 0.950000 Total energy: -603.135032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366066 (E_RNA) where: Base-Base interactions energy: -435.836 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.000 local terms energy: -167.529640 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -589.904654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.904654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099714 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.000 local terms energy: -167.751699 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.747 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: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -541.232599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.005046 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.733 local terms energy: -135.977248 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -575.138798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456494 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.212 local terms energy: -147.927820 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -533.878102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.878102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.765037 (E_RNA) where: Base-Base interactions energy: -391.458 where: short stacking energy: -141.255 Base-Backbone interact. energy: 1.375 local terms energy: -144.682207 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -37.564 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -529.185057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.846055 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -145.247 Base-Backbone interact. energy: 2.444 local terms energy: -136.356259 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -40.678 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: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -516.160454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.160454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.243817 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -148.840 Base-Backbone interact. energy: 0.370 local terms energy: -122.708683 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -504.800642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.800642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.371405 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -138.878 Base-Backbone interact. energy: -0.348 local terms energy: -126.114538 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -37.975 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: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -413.966257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.966257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.599931 (E_RNA) where: Base-Base interactions energy: -315.440 where: short stacking energy: -110.393 Base-Backbone interact. energy: -0.915 local terms energy: -112.244301 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 14.634 (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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -605.706039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.706039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.865318 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.001 local terms energy: -168.669421 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -596.137826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.137826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.239623 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.003 local terms energy: -161.002124 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -586.019942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.019942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655936 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.001 local terms energy: -159.832498 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -547.121391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901720 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -148.904 Base-Backbone interact. energy: 1.771 local terms energy: -140.902727 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -567.946515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.946515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458135 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.001 local terms energy: -146.683656 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -517.495389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.495389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.701477 (E_RNA) where: Base-Base interactions energy: -373.418 where: short stacking energy: -133.955 Base-Backbone interact. energy: 0.100 local terms energy: -145.383513 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 1.206 (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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -535.997452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.997452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601736 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -145.213 Base-Backbone interact. energy: 0.746 local terms energy: -136.606787 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -530.172346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.172346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.548074 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -147.160 Base-Backbone interact. energy: 0.895 local terms energy: -127.583921 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -485.483013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.483013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.052808 (E_RNA) where: Base-Base interactions energy: -344.009 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.802 local terms energy: -146.241452 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 5.570 (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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -414.261392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.261392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.630993 (E_RNA) where: Base-Base interactions energy: -314.922 where: short stacking energy: -117.828 Base-Backbone interact. energy: 0.688 local terms energy: -105.397149 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -598.992994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.992994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.317860 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.001 local terms energy: -161.092656 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.663 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: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -599.099082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.099082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210333 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.005 local terms energy: -160.660183 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.111 (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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -589.762089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100205 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.003 local terms energy: -163.747781 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.315 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -582.220321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556829 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.001 local terms energy: -159.518266 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -534.119418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.119418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.616082 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -138.178 Base-Backbone interact. energy: 1.415 local terms energy: -140.352908 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -518.946301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.946301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.632123 (E_RNA) where: Base-Base interactions energy: -390.511 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.192 local terms energy: -130.929418 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -513.025348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.025348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.263929 (E_RNA) where: Base-Base interactions energy: -375.344 where: short stacking energy: -133.657 Base-Backbone interact. energy: 0.419 local terms energy: -139.338089 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -506.904141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.904141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.405057 (E_RNA) where: Base-Base interactions energy: -377.300 where: short stacking energy: -139.488 Base-Backbone interact. energy: -0.390 local terms energy: -131.715734 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -478.504211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.504211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.846782 (E_RNA) where: Base-Base interactions energy: -357.793 where: short stacking energy: -132.136 Base-Backbone interact. energy: -1.140 local terms energy: -121.914270 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -417.535058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.535058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.129826 (E_RNA) where: Base-Base interactions energy: -304.943 where: short stacking energy: -109.555 Base-Backbone interact. energy: -1.350 local terms energy: -118.837167 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -607.474564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.474564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656341 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.001 local terms energy: -167.281286 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -587.496197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747982 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.004 local terms energy: -159.245447 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -52.083 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: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -598.611249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.611249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782696 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.157 local terms energy: -159.008963 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -52.234 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: 88 Temperature: 1.050000 Total energy: -593.182062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.182062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.339539 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.010 local terms energy: -161.021069 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -51.290 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: 88 Temperature: 1.100000 Total energy: -541.142680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.142680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.799783 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -142.505 Base-Backbone interact. energy: 1.924 local terms energy: -148.710032 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -523.315525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.315525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.690775 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -144.296 Base-Backbone interact. energy: 0.160 local terms energy: -129.898509 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -39.075 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -531.967641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.967641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.356665 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -141.274 Base-Backbone interact. energy: 0.893 local terms energy: -144.767259 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -523.150286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.150286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.590458 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -146.741 Base-Backbone interact. energy: 0.789 local terms energy: -124.423827 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -493.835641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.835641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.749524 (E_RNA) where: Base-Base interactions energy: -362.206 where: short stacking energy: -136.711 Base-Backbone interact. energy: 5.751 local terms energy: -140.294160 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -39.895 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -388.508905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.508905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.387937 (E_RNA) where: Base-Base interactions energy: -305.842 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.531 local terms energy: -92.014282 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -604.124082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376223 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.004 local terms energy: -160.858365 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.773 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -589.964080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382642 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.043 local terms energy: -162.655076 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -48.542 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: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -580.891539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069422 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.008 local terms energy: -155.800948 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -581.379079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.379079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.829976 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.001 local terms energy: -151.313468 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -531.683128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.683128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536397 (E_RNA) where: Base-Base interactions energy: -395.502 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.477 local terms energy: -139.556892 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -37.956 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: 89 Temperature: 1.150000 Total energy: -514.734159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.734159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.956240 (E_RNA) where: Base-Base interactions energy: -375.887 where: short stacking energy: -137.197 Base-Backbone interact. energy: 0.039 local terms energy: -140.109209 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -513.788804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.788804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.121690 (E_RNA) where: Base-Base interactions energy: -379.200 where: short stacking energy: -140.570 Base-Backbone interact. energy: 0.740 local terms energy: -138.661100 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 3.333 (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: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -505.939694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.939694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.969304 (E_RNA) where: Base-Base interactions energy: -368.426 where: short stacking energy: -127.090 Base-Backbone interact. energy: -0.145 local terms energy: -138.398625 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -501.055654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.055654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706719 (E_RNA) where: Base-Base interactions energy: -383.926 where: short stacking energy: -140.009 Base-Backbone interact. energy: -0.924 local terms energy: -117.856923 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -39.737 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -412.664591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.664591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.105176 (E_RNA) where: Base-Base interactions energy: -314.081 where: short stacking energy: -108.608 Base-Backbone interact. energy: 5.398 local terms energy: -110.422845 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -602.032690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.183226 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.001 local terms energy: -166.113892 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -591.243515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.971157 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.001 local terms energy: -164.368694 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -51.750 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -589.627283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775233 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.000 local terms energy: -155.122539 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -581.647360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.081628 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.001 local terms energy: -163.307859 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.585 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: 90 Temperature: 1.100000 Total energy: -535.347613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.347613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.963331 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.385 local terms energy: -141.084193 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -38.497 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -517.894570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.894570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.826020 (E_RNA) where: Base-Base interactions energy: -376.948 where: short stacking energy: -134.605 Base-Backbone interact. energy: -1.130 local terms energy: -140.747882 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -513.796037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.796037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.013884 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.955 local terms energy: -140.440637 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -497.720110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.720110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.442744 (E_RNA) where: Base-Base interactions energy: -383.326 where: short stacking energy: -131.237 Base-Backbone interact. energy: 4.101 local terms energy: -124.217811 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -486.781254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.781254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.328253 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -121.199 Base-Backbone interact. energy: -0.214 local terms energy: -123.690285 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -415.641585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.641585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.376734 (E_RNA) where: Base-Base interactions energy: -316.673 where: short stacking energy: -119.447 Base-Backbone interact. energy: -0.373 local terms energy: -107.330233 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 8.735 (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: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -600.204717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350456 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.001 local terms energy: -169.345184 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -587.717424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.717424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739460 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.001 local terms energy: -160.563148 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.129 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: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -587.056670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207877 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.001 local terms energy: -155.729486 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -583.906774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.906774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.680961 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.595 local terms energy: -153.723883 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -521.142753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.142753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.967369 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.643 local terms energy: -130.099821 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -505.942944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.942944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.577696 (E_RNA) where: Base-Base interactions energy: -366.006 where: short stacking energy: -130.557 Base-Backbone interact. energy: 1.264 local terms energy: -141.835160 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -41.536 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -511.150487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.150487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.818958 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -135.874 Base-Backbone interact. energy: -0.277 local terms energy: -131.092834 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -512.418962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.418962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.625148 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -141.391 Base-Backbone interact. energy: -1.011 local terms energy: -128.403610 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -491.550199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.550199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.288418 (E_RNA) where: Base-Base interactions energy: -375.331 where: short stacking energy: -136.247 Base-Backbone interact. energy: 1.260 local terms energy: -118.216904 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -451.383573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.383573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.004649 (E_RNA) where: Base-Base interactions energy: -340.623 where: short stacking energy: -130.361 Base-Backbone interact. energy: -0.074 local terms energy: -121.307736 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -591.930961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333037 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.125 local terms energy: -156.540372 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -47.854 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -588.899835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.096271 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.001 local terms energy: -157.086846 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.265 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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -586.798297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.798297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107171 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.003 local terms energy: -168.319427 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -52.310 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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -577.036323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.036323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400716 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.001 local terms energy: -155.634754 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -517.138454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.138454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.427787 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -138.875 Base-Backbone interact. energy: 0.148 local terms energy: -139.263118 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -523.437800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.437800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.091094 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.312 local terms energy: -139.545921 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -39.385 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -517.465972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.465972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.712744 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.472 local terms energy: -125.692192 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -495.150183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.150183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.759784 (E_RNA) where: Base-Base interactions energy: -365.627 where: short stacking energy: -135.098 Base-Backbone interact. energy: -1.218 local terms energy: -132.914696 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -476.262824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.262824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.313591 (E_RNA) where: Base-Base interactions energy: -358.860 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.150 local terms energy: -120.302929 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -424.581608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.581608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.321158 (E_RNA) where: Base-Base interactions energy: -329.466 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.086 local terms energy: -102.768577 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 7.740 (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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -594.970564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.286579 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.000 local terms energy: -167.410206 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -591.467390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.531646 (E_RNA) where: Base-Base interactions energy: -439.885 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.084 local terms energy: -151.562511 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -587.676917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.856615 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.001 local terms energy: -158.070644 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -584.254778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.254778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337999 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.041 local terms energy: -154.882159 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.272 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -515.384108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.384108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.033865 (E_RNA) where: Base-Base interactions energy: -376.295 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.183 local terms energy: -141.555939 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 2.650 (S_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: 93 Temperature: 1.150000 Total energy: -528.079791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.079791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.493038 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.797 local terms energy: -135.465456 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -44.447 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -519.751500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.751500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088712 (E_RNA) where: Base-Base interactions energy: -390.347 where: short stacking energy: -136.359 Base-Backbone interact. energy: -0.216 local terms energy: -132.526574 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 3.337 (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: 93 Temperature: 1.250000 Total energy: -499.810980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.810980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515334 (E_RNA) where: Base-Base interactions energy: -372.790 where: short stacking energy: -131.834 Base-Backbone interact. energy: -1.473 local terms energy: -126.252605 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -488.342923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.342923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480787 (E_RNA) where: Base-Base interactions energy: -364.655 where: short stacking energy: -138.695 Base-Backbone interact. energy: 2.832 local terms energy: -136.658115 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 10.138 (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: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -434.408929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.408929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.219671 (E_RNA) where: Base-Base interactions energy: -335.356 where: short stacking energy: -128.696 Base-Backbone interact. energy: 1.626 local terms energy: -109.490321 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -37.512 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -590.135264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.336003 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.127 local terms energy: -158.014906 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -48.663 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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -585.783480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967928 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.001 local terms energy: -152.492171 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -588.824922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084443 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.001 local terms energy: -161.895925 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.774 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -574.224807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283109 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.002 local terms energy: -145.414292 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -544.079008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.807084 (E_RNA) where: Base-Base interactions energy: -407.443 where: short stacking energy: -147.897 Base-Backbone interact. energy: 2.459 local terms energy: -139.822874 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -41.466 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -530.559088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.559088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.190557 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -140.071 Base-Backbone interact. energy: 0.496 local terms energy: -138.041410 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -520.493137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.493137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.134768 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -142.156 Base-Backbone interact. energy: 2.241 local terms energy: -132.754149 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -37.899 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -513.161789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.112167 (E_RNA) where: Base-Base interactions energy: -381.866 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.463 local terms energy: -132.783121 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -36.759 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -486.968712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.968712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.250458 (E_RNA) where: Base-Base interactions energy: -365.776 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.504 local terms energy: -124.970972 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -430.570780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.570780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.377796 (E_RNA) where: Base-Base interactions energy: -327.679 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.923 local terms energy: -113.280564 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 8.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -601.698456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.698456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.784814 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.000 local terms energy: -165.242629 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.429 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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -595.753902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.136409 (E_RNA) where: Base-Base interactions energy: -434.113 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.007 local terms energy: -162.016457 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -591.178640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.178640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.516735 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.001 local terms energy: -158.876400 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.996 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: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -574.033691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.567635 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.575 local terms energy: -157.934657 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -546.932401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.932401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.494369 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -145.774 Base-Backbone interact. energy: 1.808 local terms energy: -141.030874 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -518.472898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.472898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.982415 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -143.286 Base-Backbone interact. energy: 3.588 local terms energy: -131.342439 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -520.105008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.105008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.474741 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -146.077 Base-Backbone interact. energy: 1.297 local terms energy: -145.099615 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -39.613 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -490.688281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.688281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.120176 (E_RNA) where: Base-Base interactions energy: -346.346 where: short stacking energy: -131.475 Base-Backbone interact. energy: 0.585 local terms energy: -147.359599 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -479.157838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.157838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.839719 (E_RNA) where: Base-Base interactions energy: -368.888 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.513 local terms energy: -111.438014 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -38.018 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: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -426.540892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.540892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.704569 (E_RNA) where: Base-Base interactions energy: -308.504 where: short stacking energy: -114.630 Base-Backbone interact. energy: 4.396 local terms energy: -132.596387 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -601.706264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.706264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.977895 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.001 local terms energy: -160.029167 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -596.169528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.169528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394506 (E_RNA) where: Base-Base interactions energy: -437.562 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.001 local terms energy: -159.127129 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.225 (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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -584.434052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.434052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.675882 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.001 local terms energy: -165.773196 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -574.750992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882613 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.001 local terms energy: -160.829618 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -547.943595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.943595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.452133 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -150.773 Base-Backbone interact. energy: 1.874 local terms energy: -138.617688 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -511.377397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.377397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.758231 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -137.963 Base-Backbone interact. energy: -0.431 local terms energy: -137.531456 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -38.566 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -512.233100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.233100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.652036 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.479 local terms energy: -140.682147 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -546.515389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.515389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.782071 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -139.363 Base-Backbone interact. energy: 1.418 local terms energy: -155.643573 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -480.363211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.363211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.985249 (E_RNA) where: Base-Base interactions energy: -370.379 where: short stacking energy: -136.360 Base-Backbone interact. energy: 1.363 local terms energy: -112.968449 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -440.529492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.529492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.100196 (E_RNA) where: Base-Base interactions energy: -328.380 where: short stacking energy: -120.531 Base-Backbone interact. energy: -0.100 local terms energy: -128.620082 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 16.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -595.085167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.296055 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.004 local terms energy: -161.297634 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.473 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -600.827992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.827992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172347 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.122 local terms energy: -168.824649 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -581.410197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.557309 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.052 local terms energy: -156.887609 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -584.262024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422286 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.042 local terms energy: -164.128038 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -533.907423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.907423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.458363 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -145.849 Base-Backbone interact. energy: 3.644 local terms energy: -137.234248 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -38.906 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -532.023810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.023810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.042648 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -139.362 Base-Backbone interact. energy: 0.243 local terms energy: -140.971043 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -36.285 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -529.017790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.017790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.269168 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -145.431 Base-Backbone interact. energy: 0.538 local terms energy: -137.983869 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -36.465 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -516.717889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.717889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.488472 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -147.904 Base-Backbone interact. energy: 2.036 local terms energy: -129.587010 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -498.445111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.445111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.641105 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.591 local terms energy: -115.398644 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -417.307969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.307969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.911917 (E_RNA) where: Base-Base interactions energy: -315.567 where: short stacking energy: -121.710 Base-Backbone interact. energy: -0.770 local terms energy: -109.575145 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -599.804958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.844823 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.000 local terms energy: -162.453695 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -597.251002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.251002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356432 (E_RNA) where: Base-Base interactions energy: -438.813 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.000 local terms energy: -158.543137 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -599.137218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.137218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.543636 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.000 local terms energy: -167.400986 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.406 (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: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -581.545596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776053 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.001 local terms energy: -151.559912 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.390 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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -538.784006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.784006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134497 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -137.539 Base-Backbone interact. energy: 0.642 local terms energy: -141.124704 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -542.986790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.365913 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.818 local terms energy: -134.406340 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -511.413088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.413088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.303740 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -134.310 Base-Backbone interact. energy: 2.086 local terms energy: -140.408227 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -514.350315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.350315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.120778 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -137.812 Base-Backbone interact. energy: 6.306 local terms energy: -136.573235 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -502.579762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.579762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.384312 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -125.070 Base-Backbone interact. energy: -0.489 local terms energy: -127.230184 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -37.073 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: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -408.845749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.845749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.891972 (E_RNA) where: Base-Base interactions energy: -314.096 where: short stacking energy: -112.538 Base-Backbone interact. energy: 0.387 local terms energy: -102.182620 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -601.276241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.276241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.469808 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.001 local terms energy: -164.729574 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -596.127404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376021 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.001 local terms energy: -168.289584 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -583.620625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859328 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.042 local terms energy: -152.311751 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.697 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -581.110135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.110135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424739 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.001 local terms energy: -167.020952 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -537.015538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.015538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.469385 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.640 local terms energy: -130.261161 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -528.007718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.007718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.530357 (E_RNA) where: Base-Base interactions energy: -396.031 where: short stacking energy: -140.050 Base-Backbone interact. energy: -0.865 local terms energy: -131.633893 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -512.342903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.342903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.372942 (E_RNA) where: Base-Base interactions energy: -387.838 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.067 local terms energy: -125.467592 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -505.449610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.449610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385967 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -137.756 Base-Backbone interact. energy: 0.200 local terms energy: -123.822554 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -474.773041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.773041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.101416 (E_RNA) where: Base-Base interactions energy: -355.987 where: short stacking energy: -128.426 Base-Backbone interact. energy: 0.115 local terms energy: -121.229709 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -396.320738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.320738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.853797 (E_RNA) where: Base-Base interactions energy: -301.016 where: short stacking energy: -111.626 Base-Backbone interact. energy: 1.545 local terms energy: -101.382517 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -602.611476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.611476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274514 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.000 local terms energy: -166.608115 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -596.328983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.328983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.389897 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.001 local terms energy: -170.837932 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -587.358636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.358636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550971 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.001 local terms energy: -154.368208 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -582.337533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.937886 (E_RNA) where: Base-Base interactions energy: -416.358 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.002 local terms energy: -166.577975 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -532.461398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.461398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.211532 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -146.521 Base-Backbone interact. energy: 2.794 local terms energy: -138.960089 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -38.093 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -538.584701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.584701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.972782 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.635 local terms energy: -145.642868 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -507.366061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.366061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.353154 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.533 local terms energy: -119.466694 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -512.195914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.195914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.691174 (E_RNA) where: Base-Base interactions energy: -369.101 where: short stacking energy: -135.487 Base-Backbone interact. energy: -1.245 local terms energy: -143.344509 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -489.886562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.886562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.214337 (E_RNA) where: Base-Base interactions energy: -353.035 where: short stacking energy: -133.805 Base-Backbone interact. energy: 0.613 local terms energy: -138.793157 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -407.838114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.838114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.909952 (E_RNA) where: Base-Base interactions energy: -307.940 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.131 local terms energy: -109.126344 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -601.586041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913559 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.001 local terms energy: -170.201524 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -597.906570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.324283 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -168.477 Base-Backbone interact. energy: -1.150 local terms energy: -160.645196 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -580.640720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.640720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779335 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.001 local terms energy: -153.714743 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -575.737722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.173984 (E_RNA) where: Base-Base interactions energy: -420.402 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.000 local terms energy: -155.771567 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -532.032717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.032717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.585096 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -145.402 Base-Backbone interact. energy: -1.041 local terms energy: -129.615000 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -37.647 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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -537.386353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.386353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127560 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -141.540 Base-Backbone interact. energy: 3.413 local terms energy: -153.312791 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -38.302 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: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -530.504075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.504075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.544494 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.871 local terms energy: -126.010387 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -497.186012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.186012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.915806 (E_RNA) where: Base-Base interactions energy: -372.282 where: short stacking energy: -139.498 Base-Backbone interact. energy: 1.051 local terms energy: -129.684839 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 3.730 (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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -493.710047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.710047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.044575 (E_RNA) where: Base-Base interactions energy: -383.444 where: short stacking energy: -139.433 Base-Backbone interact. energy: -0.218 local terms energy: -111.382877 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -37.813 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -426.035879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.035879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.392878 (E_RNA) where: Base-Base interactions energy: -328.150 where: short stacking energy: -122.684 Base-Backbone interact. energy: -1.039 local terms energy: -104.204325 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -33.951 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: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -594.516343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.770596 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.001 local terms energy: -154.423842 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -595.567898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.824152 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.004 local terms energy: -168.374911 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -583.207951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.207951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340671 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.001 local terms energy: -159.730754 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -586.442221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675425 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.000 local terms energy: -156.315729 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -543.368750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.368750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.905551 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -144.838 Base-Backbone interact. energy: 1.466 local terms energy: -143.672188 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -528.107918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.107918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626259 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.756 local terms energy: -135.746764 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -37.646 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -505.165480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.165480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.177099 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -133.908 Base-Backbone interact. energy: -1.160 local terms energy: -127.668442 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -502.806806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.806806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.961849 (E_RNA) where: Base-Base interactions energy: -368.608 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.447 local terms energy: -134.906587 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -494.431887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.431887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.638952 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -131.654 Base-Backbone interact. energy: -1.315 local terms energy: -120.616449 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -425.721176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.721176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.585323 (E_RNA) where: Base-Base interactions energy: -322.362 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.439 local terms energy: -111.784747 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -597.780466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850873 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.001 local terms energy: -161.386505 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -604.188942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.188942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.246235 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.001 local terms energy: -164.031402 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -588.554217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794000 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.415 local terms energy: -156.675489 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -545.824332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.824332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.621273 (E_RNA) where: Base-Base interactions energy: -410.371 where: short stacking energy: -147.640 Base-Backbone interact. energy: 3.085 local terms energy: -139.335371 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -572.909771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.909771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287018 (E_RNA) where: Base-Base interactions energy: -426.037 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.012 local terms energy: -147.238004 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -522.772206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.833579 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.951 local terms energy: -134.942221 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.061 (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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -492.996459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.996459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.787289 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -133.551 Base-Backbone interact. energy: 0.790 local terms energy: -136.378730 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -487.031748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.031748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.834009 (E_RNA) where: Base-Base interactions energy: -356.270 where: short stacking energy: -133.389 Base-Backbone interact. energy: -1.122 local terms energy: -133.442748 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -514.321243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.321243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818964 (E_RNA) where: Base-Base interactions energy: -389.069 where: short stacking energy: -140.384 Base-Backbone interact. energy: 2.230 local terms energy: -129.979302 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -40.943 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: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -435.298505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.298505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.809500 (E_RNA) where: Base-Base interactions energy: -335.802 where: short stacking energy: -126.105 Base-Backbone interact. energy: 2.622 local terms energy: -112.160271 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -597.316718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.316718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561168 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.003 local terms energy: -158.841000 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.787 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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -595.291052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681546 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.001 local terms energy: -160.432933 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -567.989548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652240 (E_RNA) where: Base-Base interactions energy: -417.922 where: short stacking energy: -152.685 Base-Backbone interact. energy: 3.349 local terms energy: -154.079219 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -585.911536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.911536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.034389 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.598 local terms energy: -162.370679 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -564.736285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919752 (E_RNA) where: Base-Base interactions energy: -413.118 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.004 local terms energy: -151.797591 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -525.061681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.061681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.883842 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -147.980 Base-Backbone interact. energy: 1.959 local terms energy: -141.353989 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -510.866884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.866884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.604345 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -139.356 Base-Backbone interact. energy: 3.925 local terms energy: -138.844644 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 2.737 (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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -502.334322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.334322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.025538 (E_RNA) where: Base-Base interactions energy: -374.009 where: short stacking energy: -131.408 Base-Backbone interact. energy: 1.558 local terms energy: -133.575009 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -489.510973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.510973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.624323 (E_RNA) where: Base-Base interactions energy: -359.989 where: short stacking energy: -133.568 Base-Backbone interact. energy: -1.129 local terms energy: -130.506036 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -38.702 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -423.729617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.729617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.008967 (E_RNA) where: Base-Base interactions energy: -307.349 where: short stacking energy: -115.382 Base-Backbone interact. energy: 4.051 local terms energy: -130.710705 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -601.899429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.899429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.083067 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.122 local terms energy: -158.124076 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -567.239478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.239478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330394 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -146.103 Base-Backbone interact. energy: -0.241 local terms energy: -146.980499 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -591.454155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.454155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554890 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.003 local terms energy: -154.405612 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -575.344009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.344009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474542 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.001 local terms energy: -151.885117 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -581.872968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201265 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.003 local terms energy: -152.021540 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -530.702985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.702985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.219446 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.978 local terms energy: -126.412077 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -512.917947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.917947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.616128 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -143.467 Base-Backbone interact. energy: 0.083 local terms energy: -131.178998 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -515.497691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.497691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.633777 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -140.262 Base-Backbone interact. energy: 0.698 local terms energy: -135.497504 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -38.282 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -493.841684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.841684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.529781 (E_RNA) where: Base-Base interactions energy: -375.189 where: short stacking energy: -134.053 Base-Backbone interact. energy: -1.122 local terms energy: -118.218302 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -455.164738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.164738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.320737 (E_RNA) where: Base-Base interactions energy: -342.417 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.016 local terms energy: -116.887563 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -583.393902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341788 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -165.086 Base-Backbone interact. energy: 0.271 local terms energy: -154.332400 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -596.727338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.727338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090291 (E_RNA) where: Base-Base interactions energy: -432.524 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.001 local terms energy: -164.565212 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -48.162 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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -591.212300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.212300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799531 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.003 local terms energy: -161.812720 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -51.220 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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -572.931706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.149161 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.281 local terms energy: -148.494748 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.315 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: 106 Temperature: 1.100000 Total energy: -577.904024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.904024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185488 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.002 local terms energy: -150.968208 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.229 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -536.139052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.139052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.250420 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -148.877 Base-Backbone interact. energy: 5.137 local terms energy: -137.015018 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -528.408572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.408572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.218919 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.533 local terms energy: -136.553463 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -516.023104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.023104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.878678 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -140.777 Base-Backbone interact. energy: 0.302 local terms energy: -149.337202 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -42.006 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: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -495.152216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.152216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.768558 (E_RNA) where: Base-Base interactions energy: -371.446 where: short stacking energy: -136.250 Base-Backbone interact. energy: -1.152 local terms energy: -126.991646 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -450.750004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.750004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.459675 (E_RNA) where: Base-Base interactions energy: -335.056 where: short stacking energy: -119.502 Base-Backbone interact. energy: -0.165 local terms energy: -120.237975 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 4.710 (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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -586.462109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.975753 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.259 local terms energy: -156.429490 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -598.723829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.723829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921825 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.000 local terms energy: -161.293675 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.786 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -583.359246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565706 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.008 local terms energy: -146.046575 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -582.280462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811673 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.001 local terms energy: -156.887578 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -577.496190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.102004 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.002 local terms energy: -151.950903 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -538.812574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.812574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.699072 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -152.857 Base-Backbone interact. energy: 1.009 local terms energy: -140.485395 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -39.576 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -507.950975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.950975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.398851 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.613 local terms energy: -131.494633 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -511.451874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.451874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.520653 (E_RNA) where: Base-Base interactions energy: -387.295 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.496 local terms energy: -124.808582 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -496.089392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.089392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.544074 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -137.078 Base-Backbone interact. energy: -0.155 local terms energy: -122.077081 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -431.973541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.973541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.080786 (E_RNA) where: Base-Base interactions energy: -321.419 where: short stacking energy: -109.702 Base-Backbone interact. energy: -1.215 local terms energy: -116.447681 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -579.761067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.761067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.947442 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.598 local terms energy: -157.507435 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -40.096 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -597.885458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107063 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.000 local terms energy: -157.395640 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -592.008506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401088 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.001 local terms energy: -158.979451 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -563.652468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408199 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.611 local terms energy: -153.399371 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -45.940 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -569.266841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.534858 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.005 local terms energy: -152.490916 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -539.346406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.346406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.275610 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -141.308 Base-Backbone interact. energy: -1.620 local terms energy: -152.777158 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -40.052 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -523.170648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.121202 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.297 local terms energy: -136.561678 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -501.630908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.892725 (E_RNA) where: Base-Base interactions energy: -369.476 where: short stacking energy: -132.892 Base-Backbone interact. energy: -1.514 local terms energy: -131.902643 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -39.183 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -498.777272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.777272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.365544 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -138.332 Base-Backbone interact. energy: 0.194 local terms energy: -121.874178 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -40.281 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: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -414.236183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.236183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.056602 (E_RNA) where: Base-Base interactions energy: -301.077 where: short stacking energy: -109.589 Base-Backbone interact. energy: 0.379 local terms energy: -119.358091 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -29.617 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -579.454519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890175 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -155.255 Base-Backbone interact. energy: 0.210 local terms energy: -145.274255 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -595.828206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.148021 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.333 local terms energy: -172.531799 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -51.130 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -586.662601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200509 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.001 local terms energy: -159.431668 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.487 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -573.978219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.978219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370498 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.000 local terms energy: -152.873243 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -573.029263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.029263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578073 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.002 local terms energy: -152.798796 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -538.637381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.637381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.833719 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -149.967 Base-Backbone interact. energy: 2.353 local terms energy: -150.614799 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.196 (S_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: 109 Temperature: 1.200000 Total energy: -517.581871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.581871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.236997 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.688 local terms energy: -135.867161 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -527.859326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.859326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.844644 (E_RNA) where: Base-Base interactions energy: -378.135 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.453 local terms energy: -150.295143 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.985 (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: 109 Temperature: 1.300000 Total energy: -509.715197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.715197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.362177 (E_RNA) where: Base-Base interactions energy: -391.001 where: short stacking energy: -139.718 Base-Backbone interact. energy: 1.147 local terms energy: -120.507768 where: bonds (distance) C4'-P energy: -8.475 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -411.494183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.494183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.134290 (E_RNA) where: Base-Base interactions energy: -300.593 where: short stacking energy: -108.405 Base-Backbone interact. energy: -0.300 local terms energy: -120.240599 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -605.570123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.570123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810860 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -163.102 Base-Backbone interact. energy: 0.265 local terms energy: -170.649400 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -50.876 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -564.388143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850931 (E_RNA) where: Base-Base interactions energy: -413.154 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.237 local terms energy: -151.459636 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -591.209591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.209591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364468 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.003 local terms energy: -161.568293 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -575.152730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270766 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.257751 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -579.913667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012932 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.000 local terms energy: -151.347649 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -544.642007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.642007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.192324 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.037 local terms energy: -135.715490 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -541.762471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.762471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596517 (E_RNA) where: Base-Base interactions energy: -399.221 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.576 local terms energy: -143.383582 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -511.372008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.372008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.637724 (E_RNA) where: Base-Base interactions energy: -387.623 where: short stacking energy: -140.079 Base-Backbone interact. energy: 3.141 local terms energy: -127.156035 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -489.833462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.833462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.206012 (E_RNA) where: Base-Base interactions energy: -371.223 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.194 local terms energy: -119.789466 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -34.839 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: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -446.161823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.161823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.388610 (E_RNA) where: Base-Base interactions energy: -331.959 where: short stacking energy: -120.531 Base-Backbone interact. energy: 5.279 local terms energy: -128.088456 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -602.722985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.722985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324823 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.003 local terms energy: -170.246888 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -51.858 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -576.997926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.456482 (E_RNA) where: Base-Base interactions energy: -413.977 where: short stacking energy: -154.902 Base-Backbone interact. energy: 0.013 local terms energy: -163.492089 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -43.700 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: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -582.832743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013601 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.002 local terms energy: -152.907506 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -575.917059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.539002 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.019 local terms energy: -151.020381 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.243 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -563.623628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.623628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.817329 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.126 local terms energy: -152.264031 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -522.725838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.725838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.191001 (E_RNA) where: Base-Base interactions energy: -383.147 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.933 local terms energy: -139.945454 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -536.566832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.269768 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -148.834 Base-Backbone interact. energy: 0.004 local terms energy: -128.022750 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -489.730436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.730436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.794915 (E_RNA) where: Base-Base interactions energy: -369.496 where: short stacking energy: -131.214 Base-Backbone interact. energy: 2.151 local terms energy: -127.449919 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -520.876554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.876554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414914 (E_RNA) where: Base-Base interactions energy: -394.627 where: short stacking energy: -144.978 Base-Backbone interact. energy: 0.755 local terms energy: -127.938635 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -433.295349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.295349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.550775 (E_RNA) where: Base-Base interactions energy: -331.435 where: short stacking energy: -116.789 Base-Backbone interact. energy: 2.524 local terms energy: -109.639227 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -603.690861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.690861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.048065 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.001 local terms energy: -165.907131 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -51.754 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -579.125772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.468706 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.821 local terms energy: -159.134994 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -580.069562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390364 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.280 local terms energy: -153.906214 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -46.850 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -581.035295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096545 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.002 local terms energy: -153.396819 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.493 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: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -538.221481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.221481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.304265 (E_RNA) where: Base-Base interactions energy: -396.201 where: short stacking energy: -140.695 Base-Backbone interact. energy: -0.034 local terms energy: -147.078936 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -584.754426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.754426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918822 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.002 local terms energy: -156.603469 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -519.770992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.770992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.316974 (E_RNA) where: Base-Base interactions energy: -384.386 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.778 local terms energy: -136.152942 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 1.546 (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: 112 Temperature: 1.250000 Total energy: -509.062211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.062211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.131770 (E_RNA) where: Base-Base interactions energy: -381.648 where: short stacking energy: -142.646 Base-Backbone interact. energy: 1.673 local terms energy: -130.156032 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -37.229 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -492.520395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.520395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.101149 (E_RNA) where: Base-Base interactions energy: -374.285 where: short stacking energy: -138.538 Base-Backbone interact. energy: 3.687 local terms energy: -123.503354 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -435.854037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.854037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.738932 (E_RNA) where: Base-Base interactions energy: -325.589 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.425 local terms energy: -117.725366 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -602.372643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.372643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.524210 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.001 local terms energy: -164.822587 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -593.438896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.438896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.647246 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.006 local terms energy: -157.959466 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -577.050047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480015 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -157.326 Base-Backbone interact. energy: -1.919 local terms energy: -158.926012 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -580.382252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.382252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643614 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.238 local terms energy: -149.905675 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -546.171364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687724 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.477 local terms energy: -148.615864 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -560.313587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.313587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440024 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.001 local terms energy: -155.469306 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -532.076278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.076278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.476462 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -149.150 Base-Backbone interact. energy: 1.828 local terms energy: -134.010142 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -502.176203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.176203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.254530 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.136 local terms energy: -116.959063 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 3.078 (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: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -497.600146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.213314 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -132.872 Base-Backbone interact. energy: 0.869 local terms energy: -134.896776 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -431.561470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.561470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.216896 (E_RNA) where: Base-Base interactions energy: -323.759 where: short stacking energy: -126.723 Base-Backbone interact. energy: -0.150 local terms energy: -116.308043 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -596.139089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318000 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.002 local terms energy: -163.095060 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -49.199 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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -599.187835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.187835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.362956 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.013 local terms energy: -166.651871 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -570.594234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.594234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933736 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.002 local terms energy: -148.359418 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -48.858 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -551.498786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.122305 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.801 local terms energy: -140.621514 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -562.390204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.563345 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.002 local terms energy: -147.459655 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -530.426363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.426363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721740 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -144.948 Base-Backbone interact. energy: -1.387 local terms energy: -134.640139 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -517.075253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.398729 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.759 local terms energy: -138.337478 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -534.929219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134412 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.289 local terms energy: -135.677782 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -455.649018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.649018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.490262 (E_RNA) where: Base-Base interactions energy: -345.260 where: short stacking energy: -127.748 Base-Backbone interact. energy: 6.388 local terms energy: -121.618584 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 4.841 (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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -497.138786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.138786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.887899 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.700 local terms energy: -130.025100 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -594.312945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.312945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503856 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.002 local terms energy: -164.453461 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -49.532 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -589.166537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468994 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.001 local terms energy: -155.382533 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -582.431653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883565 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.004 local terms energy: -153.435877 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -576.512826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.512826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881735 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.002 local terms energy: -158.248867 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -557.954364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.389486 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -154.648 Base-Backbone interact. energy: 1.538 local terms energy: -137.040181 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -43.343 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -530.224670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.224670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.711331 (E_RNA) where: Base-Base interactions energy: -382.600 where: short stacking energy: -142.068 Base-Backbone interact. energy: 1.453 local terms energy: -151.564758 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -516.397126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.397126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.244263 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.616 local terms energy: -127.846396 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -516.015105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.015105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.544765 (E_RNA) where: Base-Base interactions energy: -386.641 where: short stacking energy: -134.433 Base-Backbone interact. energy: 2.287 local terms energy: -132.190833 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -442.407636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.407636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.854058 (E_RNA) where: Base-Base interactions energy: -332.697 where: short stacking energy: -118.536 Base-Backbone interact. energy: 0.799 local terms energy: -116.955971 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 6.446 (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: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -506.499289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.499289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.699670 (E_RNA) where: Base-Base interactions energy: -386.162 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.562 local terms energy: -122.959907 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -7.701 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -598.015275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.130925 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.001 local terms energy: -164.766580 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -595.109761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.109761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.288252 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.156 local terms energy: -158.457195 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -596.967998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074225 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.000 local terms energy: -162.230023 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -575.652259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.652259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.814751 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.003 local terms energy: -148.030023 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -552.542728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.988297 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -147.227 Base-Backbone interact. energy: 3.472 local terms energy: -154.397437 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -41.233 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: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -531.689192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.689192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.497031 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -142.793 Base-Backbone interact. energy: -1.458 local terms energy: -135.936944 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -535.560359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.985044 (E_RNA) where: Base-Base interactions energy: -397.933 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.329 local terms energy: -137.723550 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -511.654615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.654615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.730099 (E_RNA) where: Base-Base interactions energy: -385.949 where: short stacking energy: -143.417 Base-Backbone interact. energy: -1.594 local terms energy: -125.722499 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -488.522374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.522374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.230935 (E_RNA) where: Base-Base interactions energy: -364.772 where: short stacking energy: -139.757 Base-Backbone interact. energy: 0.341 local terms energy: -124.825078 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -444.407443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.407443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.198351 (E_RNA) where: Base-Base interactions energy: -338.768 where: short stacking energy: -119.162 Base-Backbone interact. energy: 0.081 local terms energy: -110.136596 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -598.394245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.394245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639776 (E_RNA) where: Base-Base interactions energy: -446.268 where: short stacking energy: -169.116 Base-Backbone interact. energy: 0.243 local terms energy: -152.614547 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -599.667513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897764 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.173 local terms energy: -170.438202 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.312 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -593.149525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.149525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.700734 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.004 local terms energy: -162.763183 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -51.304 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -576.823361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.049254 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.001 local terms energy: -151.217373 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -542.964377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.257432 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -142.662 Base-Backbone interact. energy: 0.104 local terms energy: -141.638969 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -532.935233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.935233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.550631 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -147.167 Base-Backbone interact. energy: 2.395 local terms energy: -143.556455 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -518.177267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.177267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.280435 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.085 local terms energy: -138.897363 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -516.897505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.800694 (E_RNA) where: Base-Base interactions energy: -389.293 where: short stacking energy: -134.209 Base-Backbone interact. energy: -1.450 local terms energy: -127.057098 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -500.799664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.799664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.252418 (E_RNA) where: Base-Base interactions energy: -376.212 where: short stacking energy: -138.397 Base-Backbone interact. energy: -1.296 local terms energy: -124.744134 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -40.430 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -464.825102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.825102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.774743 (E_RNA) where: Base-Base interactions energy: -332.493 where: short stacking energy: -117.877 Base-Backbone interact. energy: 0.277 local terms energy: -138.108597 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -593.561658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663710 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.240 local terms energy: -159.393151 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -600.206623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.363602 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.280 local terms energy: -168.035715 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -51.437 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: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -585.818998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.818998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119606 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.355 local terms energy: -156.215894 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -584.538495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.719152 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.212 local terms energy: -159.718724 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.608 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: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -540.511747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022512 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -142.267 Base-Backbone interact. energy: 1.401 local terms energy: -150.073962 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -534.874039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.874039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.403491 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -151.189 Base-Backbone interact. energy: 2.745 local terms energy: -131.385963 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -512.621818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.621818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.471546 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -138.141 Base-Backbone interact. energy: 0.823 local terms energy: -137.782991 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -529.209046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.209046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.425720 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -142.391 Base-Backbone interact. energy: -1.277 local terms energy: -135.930804 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -41.523 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -523.363093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.106581 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -138.913 Base-Backbone interact. energy: 0.904 local terms energy: -125.325061 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -41.761 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -482.173818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.173818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.067113 (E_RNA) where: Base-Base interactions energy: -349.042 where: short stacking energy: -134.436 Base-Backbone interact. energy: 0.292 local terms energy: -136.681754 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -600.152362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435913 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.003 local terms energy: -166.392373 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -596.587375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890615 (E_RNA) where: Base-Base interactions energy: -444.411 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.003 local terms energy: -153.063013 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -588.544320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830083 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.000 local terms energy: -162.700822 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.575 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: 119 Temperature: 1.050000 Total energy: -575.017504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.017504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222606 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.001 local terms energy: -150.520144 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -540.756479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280650 (E_RNA) where: Base-Base interactions energy: -399.319 where: short stacking energy: -143.151 Base-Backbone interact. energy: 2.875 local terms energy: -144.835954 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -42.619 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: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -518.579961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.579961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.173520 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -148.763 Base-Backbone interact. energy: 0.914 local terms energy: -137.143812 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -540.975167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.975167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.146572 (E_RNA) where: Base-Base interactions energy: -398.506 where: short stacking energy: -155.147 Base-Backbone interact. energy: -1.208 local terms energy: -142.432073 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -530.790476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.790476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.887295 (E_RNA) where: Base-Base interactions energy: -382.515 where: short stacking energy: -144.447 Base-Backbone interact. energy: 0.318 local terms energy: -150.690841 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 2.097 (S_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: 119 Temperature: 1.300000 Total energy: -495.556581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.556581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.414236 (E_RNA) where: Base-Base interactions energy: -359.575 where: short stacking energy: -129.251 Base-Backbone interact. energy: 0.102 local terms energy: -136.940952 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -37.456 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -475.262298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.262298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.652389 (E_RNA) where: Base-Base interactions energy: -356.317 where: short stacking energy: -127.543 Base-Backbone interact. energy: -0.719 local terms energy: -124.616043 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -607.262544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.262544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655609 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.001 local terms energy: -168.786831 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -590.207136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.207136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402954 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.034 local terms energy: -155.486503 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -593.265824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.265824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650326 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.001 local terms energy: -160.154466 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.251 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -571.656666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.656666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919052 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.001 local terms energy: -143.773580 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -529.426253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.426253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.387821 (E_RNA) where: Base-Base interactions energy: -387.661 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.101 local terms energy: -143.625805 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -40.624 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -546.271740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.271740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.358443 (E_RNA) where: Base-Base interactions energy: -402.730 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.740 local terms energy: -145.454428 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -535.113424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.113424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.760508 (E_RNA) where: Base-Base interactions energy: -389.878 where: short stacking energy: -138.120 Base-Backbone interact. energy: -0.841 local terms energy: -145.041813 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -43.370 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -509.001990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.001990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.239446 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -143.176 Base-Backbone interact. energy: -1.028 local terms energy: -114.872598 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -497.319329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.319329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.820878 (E_RNA) where: Base-Base interactions energy: -372.556 where: short stacking energy: -139.486 Base-Backbone interact. energy: 0.345 local terms energy: -131.609286 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -457.147894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.147894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.308261 (E_RNA) where: Base-Base interactions energy: -346.015 where: short stacking energy: -126.860 Base-Backbone interact. energy: -0.814 local terms energy: -113.632545 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -598.654863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.654863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807514 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.001 local terms energy: -154.408021 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.153 (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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -591.349452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.446315 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.588 local terms energy: -156.542733 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.198 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -583.850051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936521 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.003 local terms energy: -160.452292 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -542.821132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.821132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.210595 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -146.566 Base-Backbone interact. energy: 1.386 local terms energy: -142.459135 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -40.343 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -563.546130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.071786 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.083 local terms energy: -150.882780 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -536.758406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.758406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.422589 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -138.435 Base-Backbone interact. energy: 0.256 local terms energy: -151.105837 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -521.453290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.453290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.280211 (E_RNA) where: Base-Base interactions energy: -390.488 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.597 local terms energy: -133.303624 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -523.564127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.564127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.642329 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -147.013 Base-Backbone interact. energy: 2.508 local terms energy: -132.606752 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -38.296 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -505.482447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.482447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.491455 (E_RNA) where: Base-Base interactions energy: -368.286 where: short stacking energy: -136.906 Base-Backbone interact. energy: -1.255 local terms energy: -137.950813 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -466.394244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.394244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.885729 (E_RNA) where: Base-Base interactions energy: -336.728 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.745 local terms energy: -131.523011 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -605.211038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.584148 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.122 local terms energy: -168.566480 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -592.912979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.912979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180242 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.000 local terms energy: -158.120359 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -586.499697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743104 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.290 local terms energy: -153.890943 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -548.795987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.795987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.236746 (E_RNA) where: Base-Base interactions energy: -415.586 where: short stacking energy: -151.800 Base-Backbone interact. energy: 0.524 local terms energy: -134.174128 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -40.361 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -580.838103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.136037 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.001 local terms energy: -150.339537 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -539.149629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.149629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080357 (E_RNA) where: Base-Base interactions energy: -403.766 where: short stacking energy: -155.828 Base-Backbone interact. energy: -1.258 local terms energy: -135.144681 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.931 (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: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -510.875573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168673 (E_RNA) where: Base-Base interactions energy: -377.853 where: short stacking energy: -132.680 Base-Backbone interact. energy: 0.557 local terms energy: -134.872114 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -534.565709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.565709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.176432 (E_RNA) where: Base-Base interactions energy: -395.731 where: short stacking energy: -147.074 Base-Backbone interact. energy: -0.473 local terms energy: -139.368682 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -497.504008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.504008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.611232 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -140.503 Base-Backbone interact. energy: 1.997 local terms energy: -131.226183 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -479.454516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.454516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.299130 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.321 local terms energy: -111.377938 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -34.389 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -606.125161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.125161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.490302 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.001 local terms energy: -171.631386 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -49.356 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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -590.088883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196278 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.157 local terms energy: -156.909772 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -584.820124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.077250 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.001 local terms energy: -160.263513 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.426 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -579.541881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637865 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.174 local terms energy: -158.651198 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -51.099 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -545.090935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.090935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.062884 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.543 local terms energy: -141.969746 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.817 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: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -518.234085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054588 (E_RNA) where: Base-Base interactions energy: -383.369 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.996 local terms energy: -134.689368 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -528.639686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.639686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.668913 (E_RNA) where: Base-Base interactions energy: -385.820 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.280 local terms energy: -144.801957 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -500.342766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.342766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.761908 (E_RNA) where: Base-Base interactions energy: -364.799 where: short stacking energy: -140.951 Base-Backbone interact. energy: 0.470 local terms energy: -139.433089 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -40.681 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: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -479.253173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.253173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.709283 (E_RNA) where: Base-Base interactions energy: -357.346 where: short stacking energy: -131.127 Base-Backbone interact. energy: 1.017 local terms energy: -125.379906 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -480.046103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.046103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.080524 (E_RNA) where: Base-Base interactions energy: -366.763 where: short stacking energy: -137.592 Base-Backbone interact. energy: 0.622 local terms energy: -116.939224 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -601.308502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.308502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431917 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.005 local terms energy: -164.720152 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -596.727877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.727877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141197 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.002 local terms energy: -169.939601 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -579.746182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.746182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.871567 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.000 local terms energy: -157.342526 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.119 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -582.644617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.644617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.077432 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.631 local terms energy: -164.236347 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -538.147872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.147872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.813882 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.364 local terms energy: -130.720840 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -38.972 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -521.705033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.705033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.150343 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.091 local terms energy: -133.614297 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -509.732854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.732854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.805335 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -139.204 Base-Backbone interact. energy: -1.118 local terms energy: -127.204040 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -520.612511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.612511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.239900 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.256 local terms energy: -139.552681 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -475.066593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.066593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.479907 (E_RNA) where: Base-Base interactions energy: -345.920 where: short stacking energy: -127.439 Base-Backbone interact. energy: 0.020 local terms energy: -132.872203 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -494.656462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.656462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.610039 (E_RNA) where: Base-Base interactions energy: -368.403 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.693 local terms energy: -126.514612 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -596.567345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.567345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836352 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.588 local terms energy: -166.071309 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.433 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: 125 Temperature: 0.950000 Total energy: -584.492298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628777 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.000 local terms energy: -155.738900 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -596.930929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.930929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.984929 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.001 local terms energy: -161.753221 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -587.430475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572325 (E_RNA) where: Base-Base interactions energy: -430.691 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.009 local terms energy: -156.872660 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -525.241661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.455049 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.374 local terms energy: -137.527133 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -526.974416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.974416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.338748 (E_RNA) where: Base-Base interactions energy: -395.913 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.150 local terms energy: -131.275179 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.229687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.229687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.954005 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -147.805 Base-Backbone interact. energy: 4.386 local terms energy: -136.380277 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -527.984399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.984399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.715237 (E_RNA) where: Base-Base interactions energy: -388.165 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.442 local terms energy: -141.581219 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -449.663942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.663942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.634666 (E_RNA) where: Base-Base interactions energy: -334.613 where: short stacking energy: -124.152 Base-Backbone interact. energy: -0.558 local terms energy: -121.463852 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 6.971 (S_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: 125 Temperature: 1.350000 Total energy: -490.791106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.791106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.967365 (E_RNA) where: Base-Base interactions energy: -374.206 where: short stacking energy: -136.512 Base-Backbone interact. energy: 0.368 local terms energy: -120.130005 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -38.743 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -586.715233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881619 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.045 local terms energy: -153.374026 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -591.673325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.058801 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.001 local terms energy: -161.790676 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -583.467143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.467143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.819125 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.000 local terms energy: -154.023110 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -583.367070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546580 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.001 local terms energy: -155.511781 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -540.073554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.073554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217599 (E_RNA) where: Base-Base interactions energy: -405.179 where: short stacking energy: -151.676 Base-Backbone interact. energy: 0.368 local terms energy: -135.407289 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -40.623 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: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -527.042013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.042013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.886287 (E_RNA) where: Base-Base interactions energy: -387.027 where: short stacking energy: -136.505 Base-Backbone interact. energy: -1.092 local terms energy: -139.767946 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -40.457 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -514.557560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.557560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.476035 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.426 local terms energy: -121.922502 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -498.426286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.426286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.616872 (E_RNA) where: Base-Base interactions energy: -374.824 where: short stacking energy: -137.196 Base-Backbone interact. energy: -0.619 local terms energy: -124.173163 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -507.168983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.168983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.906291 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -136.646 Base-Backbone interact. energy: -0.005 local terms energy: -133.954731 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -423.807368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.807368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.222388 (E_RNA) where: Base-Base interactions energy: -323.589 where: short stacking energy: -119.635 Base-Backbone interact. energy: 0.303 local terms energy: -105.937080 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -2.907 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -597.317763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.317763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348422 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -163.204 Base-Backbone interact. energy: 0.040 local terms energy: -162.015531 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -594.152578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.152578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.520703 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.002 local terms energy: -164.922237 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.610 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: 127 Temperature: 1.000000 Total energy: -586.317778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633528 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.280 local terms energy: -156.018454 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.808 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: 127 Temperature: 1.050000 Total energy: -582.864483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.021353 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.001 local terms energy: -156.721442 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -47.914 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -547.536448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.536448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779060 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.006 local terms energy: -151.037021 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -526.062496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.062496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.833846 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -144.453 Base-Backbone interact. energy: 1.636 local terms energy: -133.430041 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -522.905216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.905216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485803 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.244 local terms energy: -136.157696 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -40.113 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -526.561093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.561093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.570910 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -139.103 Base-Backbone interact. energy: -0.846 local terms energy: -137.631078 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -39.847 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: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -491.955385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.955385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.866336 (E_RNA) where: Base-Base interactions energy: -366.784 where: short stacking energy: -134.290 Base-Backbone interact. energy: 2.773 local terms energy: -129.854676 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 1.911 (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: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -462.349173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.349173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.784150 (E_RNA) where: Base-Base interactions energy: -352.267 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.618 local terms energy: -117.342549 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -599.635464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.635464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806614 (E_RNA) where: Base-Base interactions energy: -435.063 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.003 local terms energy: -164.740898 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -587.934378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.934378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.195185 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.001 local terms energy: -151.927501 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -583.011576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.011576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414687 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.279 local terms energy: -161.486314 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -576.894336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.894336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316835 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.016 local terms energy: -162.245848 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -51.094 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -547.247432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.247432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645402 (E_RNA) where: Base-Base interactions energy: -401.262 where: short stacking energy: -143.383 Base-Backbone interact. energy: 0.107 local terms energy: -146.490002 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -39.709 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -527.019175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.019175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.966316 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -144.724 Base-Backbone interact. energy: 0.444 local terms energy: -137.026544 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -41.004 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -532.316208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.316208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.361903 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.364 local terms energy: -143.085092 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 1.046 (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: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -509.863611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.863611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.611123 (E_RNA) where: Base-Base interactions energy: -378.458 where: short stacking energy: -141.694 Base-Backbone interact. energy: 1.391 local terms energy: -136.543979 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -508.440523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.440523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.966483 (E_RNA) where: Base-Base interactions energy: -380.213 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.693 local terms energy: -128.060424 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -456.070662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.070662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.805841 (E_RNA) where: Base-Base interactions energy: -340.689 where: short stacking energy: -117.281 Base-Backbone interact. energy: 0.416 local terms energy: -117.532684 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -600.844443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.844443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015855 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.001 local terms energy: -157.368470 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -588.291229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483569 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.012 local terms energy: -160.787632 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -598.811156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175674 (E_RNA) where: Base-Base interactions energy: -441.810 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.004 local terms energy: -157.362018 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.903 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: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -552.475490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.475490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843510 (E_RNA) where: Base-Base interactions energy: -411.696 where: short stacking energy: -148.768 Base-Backbone interact. energy: 0.445 local terms energy: -141.593146 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -573.881617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.258809 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.169 local terms energy: -160.831293 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -536.995497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.995497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.635990 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.206 local terms energy: -139.206084 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 1.640 (S_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: 129 Temperature: 1.200000 Total energy: -516.197653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.197653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.908561 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.769 local terms energy: -139.352333 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -41.362 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -508.935970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.935970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.530053 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -142.434 Base-Backbone interact. energy: 0.053 local terms energy: -129.940867 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -497.081585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.070761 (E_RNA) where: Base-Base interactions energy: -368.979 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.265 local terms energy: -129.826557 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 1.989 (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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -453.835512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.835512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.959472 (E_RNA) where: Base-Base interactions energy: -337.359 where: short stacking energy: -129.750 Base-Backbone interact. energy: -1.709 local terms energy: -119.895914 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 5.124 (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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -598.829295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831740 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.001 local terms energy: -161.444486 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -596.307792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.307792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.416768 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.134 local terms energy: -161.854965 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -588.711351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.711351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862843 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.001 local terms energy: -159.438900 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -551.990478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.990478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.210529 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.212 local terms energy: -142.538810 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.220 (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: 130 Temperature: 1.100000 Total energy: -541.300404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.300404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381986 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -150.004 Base-Backbone interact. energy: -2.606 local terms energy: -138.432382 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -37.855 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -564.738657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791021 (E_RNA) where: Base-Base interactions energy: -411.874 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.009 local terms energy: -152.907656 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -50.277 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -521.470567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.470567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519519 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -146.133 Base-Backbone interact. energy: -1.557 local terms energy: -137.228250 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -40.708 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -520.849776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.849776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.323436 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -144.529 Base-Backbone interact. energy: -0.126 local terms energy: -133.932558 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -503.498756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.927168 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.691 local terms energy: -127.187195 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -463.595255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.595255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.187680 (E_RNA) where: Base-Base interactions energy: -341.808 where: short stacking energy: -122.630 Base-Backbone interact. energy: -0.311 local terms energy: -128.299219 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -604.054112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.121341 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.001 local terms energy: -171.244593 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -591.181958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.625420 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.002 local terms energy: -162.845961 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -589.663716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.704076 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.003 local terms energy: -162.571495 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -537.598851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.598851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.041428 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.137 local terms energy: -142.994726 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -541.642982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.642982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.446581 (E_RNA) where: Base-Base interactions energy: -404.147 where: short stacking energy: -149.297 Base-Backbone interact. energy: -1.126 local terms energy: -139.096547 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -576.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430565 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.005 local terms energy: -156.487606 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -510.357110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.357110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.390018 (E_RNA) where: Base-Base interactions energy: -364.706 where: short stacking energy: -132.677 Base-Backbone interact. energy: -1.346 local terms energy: -146.338618 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -41.471 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -520.835123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.835123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.563889 (E_RNA) where: Base-Base interactions energy: -384.562 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.249 local terms energy: -136.752822 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -39.985 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -506.432384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.432384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.383431 (E_RNA) where: Base-Base interactions energy: -372.826 where: short stacking energy: -137.546 Base-Backbone interact. energy: 1.174 local terms energy: -135.731171 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -485.453213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.453213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.636796 (E_RNA) where: Base-Base interactions energy: -367.631 where: short stacking energy: -130.904 Base-Backbone interact. energy: 1.659 local terms energy: -120.664288 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -34.411 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: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -603.390960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.647065 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.000 local terms energy: -162.912138 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.866 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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -603.387623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.387623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.603041 (E_RNA) where: Base-Base interactions energy: -447.467 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.002 local terms energy: -156.134523 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -582.133991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.133991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.388757 (E_RNA) where: Base-Base interactions energy: -425.725 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.005 local terms energy: -156.754056 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -545.272439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.272439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.615463 (E_RNA) where: Base-Base interactions energy: -412.797 where: short stacking energy: -149.114 Base-Backbone interact. energy: 0.461 local terms energy: -133.279951 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -39.579 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -576.798628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.969114 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.004 local terms energy: -160.762916 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -521.121209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.121209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.497133 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.214 local terms energy: -141.871757 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -525.236885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.236885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.010230 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.493 local terms energy: -132.112404 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -41.350 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -509.276362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.276362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.337598 (E_RNA) where: Base-Base interactions energy: -386.810 where: short stacking energy: -140.181 Base-Backbone interact. energy: 0.397 local terms energy: -123.924432 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -497.644858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.092001 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -143.329 Base-Backbone interact. energy: 0.695 local terms energy: -111.902726 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -38.515 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: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -500.269554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.269554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.119034 (E_RNA) where: Base-Base interactions energy: -372.369 where: short stacking energy: -135.334 Base-Backbone interact. energy: 1.178 local terms energy: -129.928542 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -597.537774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.614905 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.003 local terms energy: -168.480592 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -595.187163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.187163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.372276 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.005 local terms energy: -155.568690 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -582.678132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.678132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.296375 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.124 local terms energy: -155.789738 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -576.562213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.562213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628260 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.002 local terms energy: -153.878523 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -536.104575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.104575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.634907 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -149.301 Base-Backbone interact. energy: -1.170 local terms energy: -133.062817 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -37.204 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -532.491235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.491235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.776999 (E_RNA) where: Base-Base interactions energy: -405.790 where: short stacking energy: -146.868 Base-Backbone interact. energy: 0.497 local terms energy: -127.484029 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -511.551774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.551774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.608775 (E_RNA) where: Base-Base interactions energy: -371.686 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.590 local terms energy: -143.665196 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -516.482033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.482033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.346345 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -142.238 Base-Backbone interact. energy: 2.268 local terms energy: -131.046174 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -502.279561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.279561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.245172 (E_RNA) where: Base-Base interactions energy: -378.311 where: short stacking energy: -131.010 Base-Backbone interact. energy: 0.552 local terms energy: -126.692867 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -483.177656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.177656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.776786 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -133.440 Base-Backbone interact. energy: 1.958 local terms energy: -126.664337 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -597.016086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.016086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.143354 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.000 local terms energy: -160.572456 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.952 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -598.607244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014721 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.001 local terms energy: -166.857287 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.967 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -596.179794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.671505 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.001 local terms energy: -163.449992 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -52.127 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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -579.239262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.239262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670427 (E_RNA) where: Base-Base interactions energy: -429.496 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.214 local terms energy: -149.959809 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -544.913075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.913075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.069926 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -137.210 Base-Backbone interact. energy: 1.417 local terms energy: -151.689000 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -534.083518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.083518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033050 (E_RNA) where: Base-Base interactions energy: -394.329 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.987 local terms energy: -140.717367 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -37.455 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -527.708695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.708695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.455748 (E_RNA) where: Base-Base interactions energy: -393.064 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.305 local terms energy: -136.185332 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -498.060589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.060589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.346722 (E_RNA) where: Base-Base interactions energy: -368.910 where: short stacking energy: -139.493 Base-Backbone interact. energy: 1.811 local terms energy: -132.248033 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -32.932 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: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -503.693512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.693512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478485 (E_RNA) where: Base-Base interactions energy: -386.074 where: short stacking energy: -137.256 Base-Backbone interact. energy: 6.690 local terms energy: -125.095011 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -474.326617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.654849 (E_RNA) where: Base-Base interactions energy: -358.193 where: short stacking energy: -135.382 Base-Backbone interact. energy: 1.192 local terms energy: -120.654325 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -597.007344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.178708 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.004 local terms energy: -158.676335 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -49.872 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: 135 Temperature: 0.950000 Total energy: -598.301118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.301118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.621507 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.042 local terms energy: -167.678182 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.742 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: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -594.990956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.990956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197320 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.000 local terms energy: -167.889422 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -550.410174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.410174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788392 (E_RNA) where: Base-Base interactions energy: -417.893 where: short stacking energy: -147.872 Base-Backbone interact. energy: 0.716 local terms energy: -133.611421 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -571.987309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.039677 (E_RNA) where: Base-Base interactions energy: -420.588 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.003 local terms energy: -151.860826 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -538.645650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.887738 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -141.626 Base-Backbone interact. energy: -1.650 local terms energy: -141.111489 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -37.950 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -523.382325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.382325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.068182 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -140.855 Base-Backbone interact. energy: 2.702 local terms energy: -144.047558 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -509.968498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.968498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.807689 (E_RNA) where: Base-Base interactions energy: -384.531 where: short stacking energy: -139.128 Base-Backbone interact. energy: 1.183 local terms energy: -127.459318 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -507.077385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.077385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.057566 (E_RNA) where: Base-Base interactions energy: -384.313 where: short stacking energy: -138.458 Base-Backbone interact. energy: 0.388 local terms energy: -126.076608 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -485.569249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.569249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.064995 (E_RNA) where: Base-Base interactions energy: -358.009 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.121 local terms energy: -129.935096 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -33.699 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -604.155004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272507 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.000 local terms energy: -171.101437 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -51.602 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -591.296510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530319 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.002 local terms energy: -165.130600 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.645 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -588.980944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.334578 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.042 local terms energy: -158.866348 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -550.305687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.854819 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -151.433 Base-Backbone interact. energy: 1.313 local terms energy: -148.279100 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -532.318489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.318489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.821662 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -147.933 Base-Backbone interact. energy: 0.838 local terms energy: -138.898453 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -548.388336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.787331 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -152.462 Base-Backbone interact. energy: 0.375 local terms energy: -144.399107 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -525.610002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.610002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.888480 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -147.052 Base-Backbone interact. energy: 2.989 local terms energy: -134.274624 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -482.401196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.401196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.445691 (E_RNA) where: Base-Base interactions energy: -367.799 where: short stacking energy: -139.168 Base-Backbone interact. energy: 0.131 local terms energy: -117.777887 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -35.708 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: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -491.565077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.565077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.839016 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.345 local terms energy: -118.723321 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -40.058 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: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -486.922971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.922971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.087969 (E_RNA) where: Base-Base interactions energy: -360.224 where: short stacking energy: -137.889 Base-Backbone interact. energy: 4.004 local terms energy: -138.583203 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -597.163457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.163457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580937 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.002 local terms energy: -169.211284 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -591.938157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.234485 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.002 local terms energy: -165.854415 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -576.839324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.402942 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.004 local terms energy: -165.313154 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.433 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -541.857566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212553 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -142.725 Base-Backbone interact. energy: 0.445 local terms energy: -143.003502 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -525.201337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.201337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.070530 (E_RNA) where: Base-Base interactions energy: -383.599 where: short stacking energy: -143.851 Base-Backbone interact. energy: 1.379 local terms energy: -144.851231 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -564.161947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378039 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.161 local terms energy: -156.693861 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -517.354461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.354461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729358 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -146.095 Base-Backbone interact. energy: 3.973 local terms energy: -126.553090 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -509.047030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.047030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.284064 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -136.194 Base-Backbone interact. energy: 1.840 local terms energy: -133.297684 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -37.911 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -504.183718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.183718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.826993 (E_RNA) where: Base-Base interactions energy: -379.157 where: short stacking energy: -147.210 Base-Backbone interact. energy: 0.739 local terms energy: -128.409256 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -38.732 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -481.421735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.421735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.608299 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -132.181 Base-Backbone interact. energy: -1.228 local terms energy: -116.813762 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -607.078658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.078658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.383717 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.123 local terms energy: -167.116421 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -590.171542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.171542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319332 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.019 local terms energy: -160.731080 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -545.656414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.656414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.934111 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.110 local terms energy: -141.062410 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -40.410 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -568.246437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.246437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887051 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.029 local terms energy: -152.143430 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.131 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -560.243715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504569 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -158.691 Base-Backbone interact. energy: 0.270 local terms energy: -148.253889 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -523.173946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.785333 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -141.299 Base-Backbone interact. energy: 0.713 local terms energy: -135.675411 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -38.933 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -527.105782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.105782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576107 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -140.127 Base-Backbone interact. energy: 0.568 local terms energy: -137.446680 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -504.701223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.701223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.776737 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -140.783 Base-Backbone interact. energy: -1.007 local terms energy: -122.187423 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -504.970481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.970481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.644868 (E_RNA) where: Base-Base interactions energy: -395.913 where: short stacking energy: -142.921 Base-Backbone interact. energy: 11.357 local terms energy: -122.088350 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -488.797251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.797251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.560270 (E_RNA) where: Base-Base interactions energy: -375.478 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.292 local terms energy: -113.790310 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -35.293 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -607.856454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.856454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.045456 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.003 local terms energy: -170.153606 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -591.043959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450038 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.003 local terms energy: -161.254998 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -553.249193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.879502 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.428 local terms energy: -158.701298 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -573.805123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.237422 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.011 local terms energy: -154.557918 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -553.262698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.553651 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.026 local terms energy: -139.558753 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -536.677346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.677346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.545904 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -147.175 Base-Backbone interact. energy: 2.090 local terms energy: -135.371752 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -37.716 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -499.422759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.422759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.112968 (E_RNA) where: Base-Base interactions energy: -371.993 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.257 local terms energy: -130.186071 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -502.258007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.258007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052171 (E_RNA) where: Base-Base interactions energy: -378.066 where: short stacking energy: -138.355 Base-Backbone interact. energy: 2.514 local terms energy: -127.499605 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -501.751221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.751221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.579781 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -140.645 Base-Backbone interact. energy: 1.071 local terms energy: -130.104611 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -484.582433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.582433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.101610 (E_RNA) where: Base-Base interactions energy: -356.910 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.706 local terms energy: -128.485691 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -605.158235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.158235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.397448 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.000 local terms energy: -164.735281 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -592.271457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.271457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445219 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.004 local terms energy: -158.384636 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -574.995547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.995547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.301214 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.015 local terms energy: -151.690947 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -45.250 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -553.318813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.318813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.957626 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -148.025 Base-Backbone interact. energy: 1.642 local terms energy: -134.703328 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -542.563203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.563203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.247482 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -147.549 Base-Backbone interact. energy: 1.746 local terms energy: -140.893962 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -547.859241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.859241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.323184 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -159.115 Base-Backbone interact. energy: 0.940 local terms energy: -139.833034 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -516.144701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.144701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.052830 (E_RNA) where: Base-Base interactions energy: -393.525 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.203 local terms energy: -124.556861 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -505.148492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.148492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.243975 (E_RNA) where: Base-Base interactions energy: -371.931 where: short stacking energy: -139.729 Base-Backbone interact. energy: 0.545 local terms energy: -135.858304 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -493.106142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.106142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.689938 (E_RNA) where: Base-Base interactions energy: -368.981 where: short stacking energy: -134.024 Base-Backbone interact. energy: 1.533 local terms energy: -127.501609 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -488.715443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.715443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.330404 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -137.310 Base-Backbone interact. energy: -0.803 local terms energy: -121.608212 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -608.654443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.654443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.849962 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.001 local terms energy: -168.667766 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.599 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -584.144735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302503 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.001 local terms energy: -153.913919 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -51.177 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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -572.230300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356892 (E_RNA) where: Base-Base interactions energy: -425.882 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.000 local terms energy: -146.474136 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -46.974 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: 141 Temperature: 1.050000 Total energy: -557.592341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996942 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -152.779 Base-Backbone interact. energy: 1.629 local terms energy: -155.563657 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -553.349630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.349630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.479564 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -148.955 Base-Backbone interact. energy: 0.319 local terms energy: -139.661519 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -553.670977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.670977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.043725 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.002 local terms energy: -140.369275 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -515.901437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.901437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.722164 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.417 local terms energy: -140.001313 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -519.052646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.052646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016227 (E_RNA) where: Base-Base interactions energy: -385.919 where: short stacking energy: -144.995 Base-Backbone interact. energy: 0.119 local terms energy: -135.215796 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -505.336556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.336556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.874885 (E_RNA) where: Base-Base interactions energy: -375.904 where: short stacking energy: -137.588 Base-Backbone interact. energy: 0.331 local terms energy: -134.896916 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.594 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -490.529552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.529552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.570727 (E_RNA) where: Base-Base interactions energy: -358.449 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.224 local terms energy: -134.388799 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -595.480070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.480070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.730198 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.002 local terms energy: -164.862864 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.371 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -591.033382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.033382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.315997 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.527 local terms energy: -160.762913 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -579.533383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.533383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842484 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.004 local terms energy: -150.412721 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -48.686 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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -552.281417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900688 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -144.162 Base-Backbone interact. energy: -3.280 local terms energy: -152.654569 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -41.279 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -562.645401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080023 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.000 local terms energy: -148.807258 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.674 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: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -538.202116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.202116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.500991 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -145.673 Base-Backbone interact. energy: 0.435 local terms energy: -134.568818 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -516.640169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501725 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.044 local terms energy: -125.925380 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -513.229461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.229461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.216136 (E_RNA) where: Base-Base interactions energy: -370.602 where: short stacking energy: -136.724 Base-Backbone interact. energy: -0.458 local terms energy: -144.761611 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -479.803479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.803479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.015009 (E_RNA) where: Base-Base interactions energy: -358.188 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.787 local terms energy: -126.707524 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -483.285944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.285944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.106668 (E_RNA) where: Base-Base interactions energy: -347.413 where: short stacking energy: -121.646 Base-Backbone interact. energy: 0.097 local terms energy: -142.040370 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -598.230741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740982 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.001 local terms energy: -169.485186 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -588.611808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980773 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.008 local terms energy: -162.983116 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.640 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -582.537308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.537308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.673761 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.003 local terms energy: -163.368933 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -572.209156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.209156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573460 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.014 local terms energy: -149.349873 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -549.333587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.333587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.468668 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -148.977 Base-Backbone interact. energy: 5.905 local terms energy: -144.844795 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -42.016 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: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -524.156595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.156595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.330866 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -146.135 Base-Backbone interact. energy: 1.324 local terms energy: -138.276080 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -522.868238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.868238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.349474 (E_RNA) where: Base-Base interactions energy: -386.905 where: short stacking energy: -134.909 Base-Backbone interact. energy: -0.467 local terms energy: -135.977032 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -494.299699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.225630 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -144.415 Base-Backbone interact. energy: 6.113 local terms energy: -124.667005 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -496.974236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.974236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801833 (E_RNA) where: Base-Base interactions energy: -375.333 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.316 local terms energy: -125.152568 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 3.828 (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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -451.303612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.303612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.464472 (E_RNA) where: Base-Base interactions energy: -343.640 where: short stacking energy: -131.401 Base-Backbone interact. energy: 5.531 local terms energy: -120.264484 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -601.893927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.893927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000177 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.000 local terms energy: -166.674780 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -591.933959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.933959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.046970 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.004 local terms energy: -164.188298 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -575.613783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.613783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978993 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.004 local terms energy: -155.011595 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -570.820960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999693 (E_RNA) where: Base-Base interactions energy: -416.306 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.303 local terms energy: -155.910929 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -540.339284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.339284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666419 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.416 local terms energy: -141.370688 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -38.646 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: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -528.305005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.305005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.077962 (E_RNA) where: Base-Base interactions energy: -399.812 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.795 local terms energy: -128.470492 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -37.294 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -520.882114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.464974 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.140 local terms energy: -138.993068 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -488.298875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.298875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.483966 (E_RNA) where: Base-Base interactions energy: -369.854 where: short stacking energy: -138.826 Base-Backbone interact. energy: 4.039 local terms energy: -124.735515 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -509.195790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.786443 (E_RNA) where: Base-Base interactions energy: -367.442 where: short stacking energy: -135.091 Base-Backbone interact. energy: 3.193 local terms energy: -147.224338 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -473.695010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.695010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.968285 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -130.987 Base-Backbone interact. energy: 0.155 local terms energy: -118.175021 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -602.935195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503082 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.001 local terms energy: -174.285720 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -594.330283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532940 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.002 local terms energy: -164.830000 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -578.929347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239826 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.008 local terms energy: -149.167229 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -548.251823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.251823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573096 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -155.451 Base-Backbone interact. energy: 3.296 local terms energy: -141.120109 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 1.321 (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: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -564.190363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657225 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.012 local terms energy: -144.419556 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -522.607676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.607676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.944749 (E_RNA) where: Base-Base interactions energy: -385.106 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.648 local terms energy: -138.191065 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -509.620401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.620401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.435778 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -139.006 Base-Backbone interact. energy: -1.150 local terms energy: -140.671898 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.667 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -505.010328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.010328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.453188 (E_RNA) where: Base-Base interactions energy: -367.212 where: short stacking energy: -131.388 Base-Backbone interact. energy: -1.344 local terms energy: -138.833666 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -493.424723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.424723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.257060 (E_RNA) where: Base-Base interactions energy: -385.481 where: short stacking energy: -140.969 Base-Backbone interact. energy: 5.444 local terms energy: -115.568493 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -482.993184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.993184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.027060 (E_RNA) where: Base-Base interactions energy: -363.136 where: short stacking energy: -129.973 Base-Backbone interact. energy: 0.990 local terms energy: -121.880711 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -595.843153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.096160 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.000 local terms energy: -164.131587 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -49.007 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -588.811351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.206135 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.001 local terms energy: -156.703388 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -48.617 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -559.068663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.068663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189272 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -150.926 Base-Backbone interact. energy: 1.168 local terms energy: -148.728242 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -39.312 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -576.594350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.594350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205323 (E_RNA) where: Base-Base interactions energy: -427.678 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.001 local terms energy: -149.852444 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -567.710706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.710706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.146129 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.046 local terms energy: -155.875638 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -47.240 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -533.054575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.054575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.413980 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.138 local terms energy: -134.202998 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -40.322 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: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -521.507823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.507823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.307368 (E_RNA) where: Base-Base interactions energy: -372.041 where: short stacking energy: -142.819 Base-Backbone interact. energy: -0.744 local terms energy: -150.521571 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 1.800 (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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -492.693984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.693984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.593187 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -138.853 Base-Backbone interact. energy: -1.398 local terms energy: -122.553906 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.899 (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: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -514.654420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.654420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.898596 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.104 local terms energy: -136.255625 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -475.787454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.787454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.553719 (E_RNA) where: Base-Base interactions energy: -357.819 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.406 local terms energy: -121.386883 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -597.122829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.313197 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -168.533 Base-Backbone interact. energy: 1.257 local terms energy: -159.805302 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -588.383513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664591 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.000 local terms energy: -162.415160 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -574.332522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675572 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.245 local terms energy: -164.496079 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -44.035 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -582.469519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.469519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742959 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.009 local terms energy: -148.529743 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -578.546119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.546119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892312 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.098 local terms energy: -156.429114 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.346 (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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -535.790323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.790323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881820 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -143.340 Base-Backbone interact. energy: -1.175 local terms energy: -145.095130 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -526.628949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.628949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.415564 (E_RNA) where: Base-Base interactions energy: -383.850 where: short stacking energy: -135.772 Base-Backbone interact. energy: 0.220 local terms energy: -143.784983 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -513.525145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.525145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.564623 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -138.023 Base-Backbone interact. energy: 5.973 local terms energy: -129.626115 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -40.984 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -484.838316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.838316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201562 (E_RNA) where: Base-Base interactions energy: -355.903 where: short stacking energy: -132.888 Base-Backbone interact. energy: 1.223 local terms energy: -132.521329 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -488.536476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.536476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.518736 (E_RNA) where: Base-Base interactions energy: -366.693 where: short stacking energy: -136.261 Base-Backbone interact. energy: -0.540 local terms energy: -123.658645 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -599.710186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.125335 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -167.227 Base-Backbone interact. energy: 0.235 local terms energy: -163.778457 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -586.541668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.702019 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.453 local terms energy: -158.264527 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -577.128885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.128885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418263 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.002 local terms energy: -156.856862 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -546.854790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.854790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.549445 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -148.281 Base-Backbone interact. energy: 0.171 local terms energy: -137.254146 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 1.695 (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: 148 Temperature: 1.100000 Total energy: -545.436336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.436336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117308 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -149.002 Base-Backbone interact. energy: 0.777 local terms energy: -147.448510 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -39.201 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -566.533558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.533558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.767734 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.073 local terms energy: -151.597756 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -513.515436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.515436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.915035 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.459 local terms energy: -137.173118 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -494.567472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.567472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.701155 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -138.553 Base-Backbone interact. energy: 1.981 local terms energy: -121.471523 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -484.978295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.470051 (E_RNA) where: Base-Base interactions energy: -350.529 where: short stacking energy: -126.129 Base-Backbone interact. energy: -0.396 local terms energy: -134.545478 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -461.796513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.796513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.358966 (E_RNA) where: Base-Base interactions energy: -340.625 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.202 local terms energy: -125.532651 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -593.461777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.461777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970320 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.003 local terms energy: -168.694637 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -588.246138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.246138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574349 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.005 local terms energy: -153.757246 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.762 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: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -581.995296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114825 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.000 local terms energy: -152.228986 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -553.662803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.662803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.868030 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -151.896 Base-Backbone interact. energy: 1.215 local terms energy: -150.236875 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -540.037665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.037665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.785339 (E_RNA) where: Base-Base interactions energy: -395.261 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.482 local terms energy: -145.041631 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -38.991 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -509.232526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.232526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171390 (E_RNA) where: Base-Base interactions energy: -378.165 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.895 local terms energy: -134.314144 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -555.435390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.435390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008632 (E_RNA) where: Base-Base interactions energy: -402.189 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.004 local terms energy: -153.814755 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -48.754 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: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -501.005638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.005638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.103880 (E_RNA) where: Base-Base interactions energy: -375.435 where: short stacking energy: -141.124 Base-Backbone interact. energy: 3.599 local terms energy: -131.267700 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -36.562 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: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -502.288427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.288427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.365987 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -128.168 Base-Backbone interact. energy: -0.195 local terms energy: -135.735898 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -447.126261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.126261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.888294 (E_RNA) where: Base-Base interactions energy: -331.352 where: short stacking energy: -128.139 Base-Backbone interact. energy: -0.925 local terms energy: -120.784094 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -600.227876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.227876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411486 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.159 local terms energy: -170.998343 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -596.202699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348099 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.001 local terms energy: -166.744348 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -596.818806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088518 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.009 local terms energy: -160.536691 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.103 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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -547.228979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979469 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -143.995 Base-Backbone interact. energy: 0.748 local terms energy: -142.755784 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -39.831 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -520.150891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.150891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.995205 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -143.155 Base-Backbone interact. energy: 1.549 local terms energy: -142.207467 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -525.094212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.094212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.175893 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -140.349 Base-Backbone interact. energy: 1.378 local terms energy: -142.529239 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -42.322 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -555.279224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989283 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.280 local terms energy: -151.645731 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -492.422035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.422035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.131162 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -132.692 Base-Backbone interact. energy: 1.154 local terms energy: -124.886942 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -39.326 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -474.017708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.017708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.435740 (E_RNA) where: Base-Base interactions energy: -366.497 where: short stacking energy: -129.853 Base-Backbone interact. energy: 0.796 local terms energy: -110.135949 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -479.628260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.628260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.187581 (E_RNA) where: Base-Base interactions energy: -356.751 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.210 local terms energy: -125.226327 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 2.559 (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: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -595.895811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259267 (E_RNA) where: Base-Base interactions energy: -432.517 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.001 local terms energy: -163.741437 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -603.681965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.681965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.760160 (E_RNA) where: Base-Base interactions energy: -434.075 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.013 local terms energy: -169.671472 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -593.078997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202216 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.002 local terms energy: -161.012532 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -47.568 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -551.085777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.085777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648930 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.126 local terms energy: -151.429783 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -521.723331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.723331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883531 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -143.888 Base-Backbone interact. energy: 3.063 local terms energy: -139.128925 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.849 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -565.580623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.115989 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.002 local terms energy: -150.222253 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -506.108269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.108269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.817918 (E_RNA) where: Base-Base interactions energy: -371.252 where: short stacking energy: -126.390 Base-Backbone interact. energy: 0.920 local terms energy: -136.486011 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -35.815 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -499.931110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.931110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.249854 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -147.468 Base-Backbone interact. energy: 0.563 local terms energy: -121.850648 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -476.755814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.755814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.228277 (E_RNA) where: Base-Base interactions energy: -355.874 where: short stacking energy: -129.748 Base-Backbone interact. energy: -2.077 local terms energy: -120.511590 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -468.534419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.534419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.272943 (E_RNA) where: Base-Base interactions energy: -348.321 where: short stacking energy: -123.858 Base-Backbone interact. energy: 0.506 local terms energy: -124.458555 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 3.739 (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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -595.132011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317577 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.000 local terms energy: -160.208853 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -50.046 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: 152 Temperature: 0.950000 Total energy: -601.838871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.005908 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.016 local terms energy: -165.554861 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.936 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -587.041965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121775 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.211 local terms energy: -154.731194 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -550.916373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.916373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600927 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -150.618 Base-Backbone interact. energy: 0.557 local terms energy: -147.544338 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -41.298 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -568.884789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.884789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.970341 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.001 local terms energy: -149.455085 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -505.342518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.342518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.659535 (E_RNA) where: Base-Base interactions energy: -365.909 where: short stacking energy: -132.732 Base-Backbone interact. energy: -1.889 local terms energy: -142.094687 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -516.630844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.630844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.645395 (E_RNA) where: Base-Base interactions energy: -370.632 where: short stacking energy: -139.774 Base-Backbone interact. energy: -0.678 local terms energy: -148.335378 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -504.110525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.110525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.631814 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.068 local terms energy: -134.510505 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 2.521 (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: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -479.826147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.826147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.197186 (E_RNA) where: Base-Base interactions energy: -355.402 where: short stacking energy: -137.958 Base-Backbone interact. energy: 0.567 local terms energy: -129.362461 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 4.371 (S_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: 152 Temperature: 1.350000 Total energy: -463.306924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.306924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.462135 (E_RNA) where: Base-Base interactions energy: -350.183 where: short stacking energy: -119.308 Base-Backbone interact. energy: 1.725 local terms energy: -116.003462 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -595.914764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.404155 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.000 local terms energy: -164.887027 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -589.673224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.673224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.990267 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.044 local terms energy: -157.964182 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -590.698150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.773383 (E_RNA) where: Base-Base interactions energy: -432.708 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.042 local terms energy: -158.023627 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -588.810346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976204 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.002 local terms energy: -153.202503 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -543.429825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.429825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.355291 (E_RNA) where: Base-Base interactions energy: -403.149 where: short stacking energy: -153.066 Base-Backbone interact. energy: -1.281 local terms energy: -140.925514 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 1.925 (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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -517.397732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.397732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017953 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -146.022 Base-Backbone interact. energy: 1.341 local terms energy: -126.066904 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -502.623164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.623164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.340925 (E_RNA) where: Base-Base interactions energy: -374.023 where: short stacking energy: -143.086 Base-Backbone interact. energy: 0.392 local terms energy: -133.532621 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -519.717004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.717004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.626203 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.188 local terms energy: -131.968537 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -41.676 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -480.458576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.458576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.725812 (E_RNA) where: Base-Base interactions energy: -348.159 where: short stacking energy: -135.344 Base-Backbone interact. energy: -0.511 local terms energy: -140.055707 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -477.518076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.518076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.968483 (E_RNA) where: Base-Base interactions energy: -354.681 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.606 local terms energy: -124.681831 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -603.245398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.245398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.643969 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.321 local terms energy: -167.429082 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -591.751546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.751546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.067373 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.002 local terms energy: -162.717675 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.305 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -584.703278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067014 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.003 local terms energy: -153.807876 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -581.406495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541985 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.166 local terms energy: -158.852567 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -550.283103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.283103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431520 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.825 local terms energy: -147.413793 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -520.312601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.312601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.062814 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -141.098 Base-Backbone interact. energy: 1.141 local terms energy: -136.110128 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -501.386213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.386213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.823532 (E_RNA) where: Base-Base interactions energy: -371.505 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.050 local terms energy: -132.268426 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -518.565253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.565253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.101589 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.963 local terms energy: -133.547022 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -476.372961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.372961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.715771 (E_RNA) where: Base-Base interactions energy: -354.446 where: short stacking energy: -129.291 Base-Backbone interact. energy: 5.923 local terms energy: -130.192845 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -472.007280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.007280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.140886 (E_RNA) where: Base-Base interactions energy: -343.488 where: short stacking energy: -123.120 Base-Backbone interact. energy: -0.218 local terms energy: -131.434676 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 3.134 (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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -598.940460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.381299 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.124 local terms energy: -161.057313 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.508 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -587.363684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629707 (E_RNA) where: Base-Base interactions energy: -429.935 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.002 local terms energy: -157.693106 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -581.442041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792146 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.004 local terms energy: -150.141659 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -546.847726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.847726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889123 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -154.960 Base-Backbone interact. energy: -1.178 local terms energy: -142.272012 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -570.563567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.959875 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.007 local terms energy: -153.504661 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -511.613726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.613726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.741707 (E_RNA) where: Base-Base interactions energy: -376.415 where: short stacking energy: -138.271 Base-Backbone interact. energy: 1.777 local terms energy: -138.103263 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 1.128 (S_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: 155 Temperature: 1.200000 Total energy: -516.767019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.767019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.856373 (E_RNA) where: Base-Base interactions energy: -384.221 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.757 local terms energy: -132.879344 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -488.965443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.965443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.185452 (E_RNA) where: Base-Base interactions energy: -355.016 where: short stacking energy: -130.798 Base-Backbone interact. energy: -0.639 local terms energy: -135.529745 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 2.220 (S_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: 155 Temperature: 1.300000 Total energy: -477.900102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.900102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.930793 (E_RNA) where: Base-Base interactions energy: -359.066 where: short stacking energy: -133.585 Base-Backbone interact. energy: -0.016 local terms energy: -120.848784 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 2.031 (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: 155 Temperature: 1.350000 Total energy: -470.716415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.716415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.996393 (E_RNA) where: Base-Base interactions energy: -357.209 where: short stacking energy: -131.231 Base-Backbone interact. energy: 0.245 local terms energy: -117.032452 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 3.280 (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: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -586.442327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546951 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.280 local terms energy: -164.634179 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -596.872006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.913711 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.007 local terms energy: -168.061999 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -583.161419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817382 (E_RNA) where: Base-Base interactions energy: -425.144 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.002 local terms energy: -158.671819 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -557.253645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.253645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454834 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.536 local terms energy: -139.838410 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -563.097956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408046 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.128 local terms energy: -150.191992 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -515.288247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.288247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.777098 (E_RNA) where: Base-Base interactions energy: -373.867 where: short stacking energy: -132.974 Base-Backbone interact. energy: 2.569 local terms energy: -145.479227 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -519.709232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.709232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.555583 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.702 local terms energy: -134.135264 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -498.524493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.524493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.165301 (E_RNA) where: Base-Base interactions energy: -379.931 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.015 local terms energy: -120.218603 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -497.795719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.795719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.130067 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -138.877 Base-Backbone interact. energy: 0.489 local terms energy: -132.819967 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 3.334 (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: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -491.505030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.505030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.449934 (E_RNA) where: Base-Base interactions energy: -362.572 where: short stacking energy: -132.233 Base-Backbone interact. energy: 4.469 local terms energy: -134.347272 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -589.188132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.383318 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.010 local terms energy: -161.072687 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -596.960218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.960218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101845 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.488 local terms energy: -166.015674 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -583.797450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.797450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032582 (E_RNA) where: Base-Base interactions energy: -431.105 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.002 local terms energy: -152.925328 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -570.706935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882833 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.007 local terms energy: -149.044032 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -533.665438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.665438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.208076 (E_RNA) where: Base-Base interactions energy: -400.055 where: short stacking energy: -149.345 Base-Backbone interact. energy: 1.446 local terms energy: -135.598854 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -38.664 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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -529.315251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.315251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.750340 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -142.958 Base-Backbone interact. energy: 1.605 local terms energy: -139.132963 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -38.279 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -491.395494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.395494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.537481 (E_RNA) where: Base-Base interactions energy: -360.521 where: short stacking energy: -132.154 Base-Backbone interact. energy: 1.635 local terms energy: -136.651366 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -500.178063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.178063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.874676 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -136.307 Base-Backbone interact. energy: 0.035 local terms energy: -132.526290 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 1.697 (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: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -501.455540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.455540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.067149 (E_RNA) where: Base-Base interactions energy: -375.985 where: short stacking energy: -131.928 Base-Backbone interact. energy: 0.064 local terms energy: -126.146838 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -479.520139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.520139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.742979 (E_RNA) where: Base-Base interactions energy: -352.265 where: short stacking energy: -130.456 Base-Backbone interact. energy: 1.749 local terms energy: -132.227344 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 3.223 (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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -593.421413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.475807 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.123 local terms energy: -160.255037 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.592 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: 158 Temperature: 0.950000 Total energy: -586.545907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.545907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639843 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.009 local terms energy: -158.292627 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.469 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -583.981953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.722180 (E_RNA) where: Base-Base interactions energy: -428.019 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.004 local terms energy: -157.018859 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -590.700852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088335 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.156 local terms energy: -172.944888 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -49.316 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -540.433125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.433125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.766134 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.989 local terms energy: -145.891586 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -514.774053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.774053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.113669 (E_RNA) where: Base-Base interactions energy: -383.677 where: short stacking energy: -137.941 Base-Backbone interact. energy: 1.857 local terms energy: -136.293550 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -39.203 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: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -521.888706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.888706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.899015 (E_RNA) where: Base-Base interactions energy: -378.716 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.183 local terms energy: -144.000510 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -37.876 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -488.796291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.796291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.029091 (E_RNA) where: Base-Base interactions energy: -359.250 where: short stacking energy: -128.724 Base-Backbone interact. energy: -0.166 local terms energy: -131.275828 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -479.029867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.029867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.370132 (E_RNA) where: Base-Base interactions energy: -353.754 where: short stacking energy: -133.768 Base-Backbone interact. energy: -0.527 local terms energy: -130.089259 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -500.873631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.873631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.184323 (E_RNA) where: Base-Base interactions energy: -375.093 where: short stacking energy: -134.002 Base-Backbone interact. energy: -1.265 local terms energy: -125.825918 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -600.057201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.057201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210094 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.156 local terms energy: -163.474994 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -584.527057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725812 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.022 local terms energy: -156.446886 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -576.954831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349575 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.017 local terms energy: -155.814830 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.382 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -581.313641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.313641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609922 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.000 local terms energy: -151.500926 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -523.990433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.990433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.064860 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -141.408 Base-Backbone interact. energy: -0.938 local terms energy: -136.776712 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -532.240666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.240666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.193554 (E_RNA) where: Base-Base interactions energy: -387.781 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.423 local terms energy: -145.989478 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -40.032 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: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -528.855547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.855547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.734815 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -148.737 Base-Backbone interact. energy: 2.691 local terms energy: -135.442100 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -41.325 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -502.645891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.645891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.093224 (E_RNA) where: Base-Base interactions energy: -379.775 where: short stacking energy: -136.985 Base-Backbone interact. energy: 0.554 local terms energy: -126.872218 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -485.522000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.727141 (E_RNA) where: Base-Base interactions energy: -359.159 where: short stacking energy: -125.656 Base-Backbone interact. energy: 0.693 local terms energy: -128.261347 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 1.205 (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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -507.255840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.255840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.325940 (E_RNA) where: Base-Base interactions energy: -373.651 where: short stacking energy: -142.572 Base-Backbone interact. energy: 0.665 local terms energy: -135.339744 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -39.431 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -590.354519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576741 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.017 local terms energy: -152.598643 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -48.272 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -591.444147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.631344 (E_RNA) where: Base-Base interactions energy: -431.853 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.012 local terms energy: -160.546546 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -585.867619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216492 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.157 local terms energy: -148.171699 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.744 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -572.283627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.283627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583841 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.042 local terms energy: -158.393393 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -545.069335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.069335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.341893 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -150.340 Base-Backbone interact. energy: 1.260 local terms energy: -141.478781 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -522.232736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.569325 (E_RNA) where: Base-Base interactions energy: -379.259 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.021 local terms energy: -145.289319 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -506.178899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.244533 (E_RNA) where: Base-Base interactions energy: -372.161 where: short stacking energy: -134.061 Base-Backbone interact. energy: 0.273 local terms energy: -135.356292 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -38.275 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -502.499162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.499162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.054486 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.179 local terms energy: -109.581905 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -520.242588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.242588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.785332 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -141.674 Base-Backbone interact. energy: 0.423 local terms energy: -149.942069 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -43.687 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -467.551815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.551815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.134387 (E_RNA) where: Base-Base interactions energy: -350.321 where: short stacking energy: -131.198 Base-Backbone interact. energy: 0.890 local terms energy: -121.703932 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -33.760 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -593.909546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.948244 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.019 local terms energy: -155.441117 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -585.613115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.613115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.793974 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.450775 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -584.585672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919265 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.001 local terms energy: -158.640314 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -573.719141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.316089 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.001 local terms energy: -157.094546 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -45.838 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -534.417653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.417653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.992403 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -145.949 Base-Backbone interact. energy: 1.463 local terms energy: -136.254373 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -516.737120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.737120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.312768 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -140.781 Base-Backbone interact. energy: 2.555 local terms energy: -136.551792 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -514.795733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.382849 (E_RNA) where: Base-Base interactions energy: -386.197 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.646 local terms energy: -132.540634 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 4.587 (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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -495.317027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.317027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.567009 (E_RNA) where: Base-Base interactions energy: -371.626 where: short stacking energy: -135.124 Base-Backbone interact. energy: 1.039 local terms energy: -127.980871 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -484.047644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.047644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.138924 (E_RNA) where: Base-Base interactions energy: -357.335 where: short stacking energy: -126.238 Base-Backbone interact. energy: 2.301 local terms energy: -130.891514 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -465.477215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.477215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.039231 (E_RNA) where: Base-Base interactions energy: -344.416 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.893 local terms energy: -123.729883 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -35.553 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -595.809223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398400 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.124 local terms energy: -165.656808 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -588.306849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499595 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.001 local terms energy: -161.404770 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -50.225 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: 162 Temperature: 1.000000 Total energy: -580.713908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.200385 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.005 local terms energy: -159.785147 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -579.926409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340739 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.049 local terms energy: -153.769760 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -515.272536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.272536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.772786 (E_RNA) where: Base-Base interactions energy: -386.312 where: short stacking energy: -138.827 Base-Backbone interact. energy: 1.802 local terms energy: -132.262891 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -526.820201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.820201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.933813 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -142.558 Base-Backbone interact. energy: -0.706 local terms energy: -134.040084 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -36.991 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -506.408590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.285919 (E_RNA) where: Base-Base interactions energy: -371.783 where: short stacking energy: -146.668 Base-Backbone interact. energy: 0.320 local terms energy: -137.823119 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 2.877 (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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -512.463281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.463281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.492316 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -143.785 Base-Backbone interact. energy: 0.652 local terms energy: -122.527165 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -473.446240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.446240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.160250 (E_RNA) where: Base-Base interactions energy: -365.946 where: short stacking energy: -135.215 Base-Backbone interact. energy: -1.158 local terms energy: -116.056459 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 9.714 (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: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -506.827303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.827303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.251401 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -135.989 Base-Backbone interact. energy: 1.828 local terms energy: -129.237047 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -601.642773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.888466 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.123 local terms energy: -165.421191 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -583.387958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797811 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.001 local terms energy: -159.263930 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.415 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -578.493198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.493198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979419 (E_RNA) where: Base-Base interactions energy: -418.459 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.001 local terms energy: -160.519288 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -571.385449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.385449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492773 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.001 local terms energy: -158.392479 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -521.786507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.786507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.482887 (E_RNA) where: Base-Base interactions energy: -379.791 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.240 local terms energy: -142.452467 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -543.625205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.625205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.826628 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -141.716 Base-Backbone interact. energy: 0.476 local terms energy: -145.413669 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -535.538600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.538600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.166692 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -150.355 Base-Backbone interact. energy: 0.655 local terms energy: -134.964725 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -41.116 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: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -483.801729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.801729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.753274 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.089 local terms energy: -130.096215 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -483.521645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.521645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.659590 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -129.703 Base-Backbone interact. energy: -0.247 local terms energy: -126.337214 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -480.285751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.285751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.888008 (E_RNA) where: Base-Base interactions energy: -372.850 where: short stacking energy: -140.407 Base-Backbone interact. energy: 2.395 local terms energy: -114.558445 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -593.844083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.030876 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.006 local terms energy: -163.552367 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -600.205943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.376317 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.001 local terms energy: -156.575719 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -587.500277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.500277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610677 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.001 local terms energy: -163.944346 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -568.265195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.265195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.643726 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -156.592 Base-Backbone interact. energy: 0.549 local terms energy: -151.534858 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -520.075078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.075078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.729566 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -150.706 Base-Backbone interact. energy: 0.033 local terms energy: -131.208912 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -512.268856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.268856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.769290 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -135.342 Base-Backbone interact. energy: -1.115 local terms energy: -144.647240 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -37.066 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -522.484780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.484780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.888539 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -148.443 Base-Backbone interact. energy: 1.863 local terms energy: -122.659652 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -39.592 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: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -483.450149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.450149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.092922 (E_RNA) where: Base-Base interactions energy: -361.391 where: short stacking energy: -128.368 Base-Backbone interact. energy: -1.260 local terms energy: -121.441792 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -473.516413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.516413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.356537 (E_RNA) where: Base-Base interactions energy: -356.594 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.768 local terms energy: -121.994880 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -477.844958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.844958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.224424 (E_RNA) where: Base-Base interactions energy: -355.213 where: short stacking energy: -129.381 Base-Backbone interact. energy: -1.431 local terms energy: -124.777013 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -599.432636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.432636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.489294 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.001 local terms energy: -156.525187 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -49.327 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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -588.603453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.603453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.892727 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.003 local terms energy: -167.797768 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -584.623150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.623150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.787179 (E_RNA) where: Base-Base interactions energy: -429.979 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.156 local terms energy: -154.651684 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -48.550 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: 165 Temperature: 1.050000 Total energy: -572.530570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.530570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557251 (E_RNA) where: Base-Base interactions energy: -417.074 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.008 local terms energy: -155.475113 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -520.560171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.560171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.875627 (E_RNA) where: Base-Base interactions energy: -385.020 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.081 local terms energy: -137.775368 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -518.091026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.091026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.221522 (E_RNA) where: Base-Base interactions energy: -382.859 where: short stacking energy: -135.653 Base-Backbone interact. energy: 2.057 local terms energy: -139.419320 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -514.129410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.129410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.284237 (E_RNA) where: Base-Base interactions energy: -381.639 where: short stacking energy: -137.888 Base-Backbone interact. energy: -1.380 local terms energy: -138.264462 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 7.155 (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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -487.276015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.276015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.264605 (E_RNA) where: Base-Base interactions energy: -359.342 where: short stacking energy: -114.869 Base-Backbone interact. energy: 2.544 local terms energy: -132.466166 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 1.989 (S_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: 165 Temperature: 1.300000 Total energy: -472.740861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.740861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.069588 (E_RNA) where: Base-Base interactions energy: -350.039 where: short stacking energy: -126.469 Base-Backbone interact. energy: 7.379 local terms energy: -131.409725 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -35.442 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: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -481.105122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.105122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.432791 (E_RNA) where: Base-Base interactions energy: -360.594 where: short stacking energy: -138.258 Base-Backbone interact. energy: -1.237 local terms energy: -121.601267 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -33.032 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: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -605.905165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.905165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.076452 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.002 local terms energy: -173.512580 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -53.190 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -593.729966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005909 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -158.637481 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -584.948972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049719 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.374 local terms energy: -155.624369 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -582.912599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223779 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.283 local terms energy: -152.710034 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -527.535629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.535629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.856548 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -143.153 Base-Backbone interact. energy: 0.215 local terms energy: -135.804487 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -517.793531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098342 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -135.345 Base-Backbone interact. energy: -0.818 local terms energy: -137.421621 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 2.305 (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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -484.801530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.801530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.952322 (E_RNA) where: Base-Base interactions energy: -360.549 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.555 local terms energy: -126.847932 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -38.333 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: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -498.865233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.865233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.096670 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -135.527 Base-Backbone interact. energy: 0.187 local terms energy: -125.580242 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -488.348559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.348559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.532280 (E_RNA) where: Base-Base interactions energy: -363.016 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.596 local terms energy: -129.920110 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -38.038 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -454.059277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.059277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.948792 (E_RNA) where: Base-Base interactions energy: -334.788 where: short stacking energy: -125.155 Base-Backbone interact. energy: 0.904 local terms energy: -123.064199 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 2.890 (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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -602.316758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.316758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445633 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.243 local terms energy: -165.975211 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.665 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -587.404563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.794725 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.281 local terms energy: -157.892890 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -593.379269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686977 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.001 local terms energy: -168.368436 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.865 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -585.079931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.079931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346508 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.002 local terms energy: -157.725337 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.497 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -526.586770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.586770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.939665 (E_RNA) where: Base-Base interactions energy: -384.575 where: short stacking energy: -142.563 Base-Backbone interact. energy: 5.312 local terms energy: -149.676458 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -39.556 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -498.118117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.118117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.669022 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -142.474 Base-Backbone interact. energy: 3.388 local terms energy: -129.169340 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -35.964 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -492.142380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.142380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.016461 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -129.405 Base-Backbone interact. energy: 1.116 local terms energy: -138.157906 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -502.773214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.773214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585860 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -148.929 Base-Backbone interact. energy: 5.682 local terms energy: -125.215454 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -8.906 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 3.813 (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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -448.044004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.044004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.740763 (E_RNA) where: Base-Base interactions energy: -339.956 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.701 local terms energy: -113.083860 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 5.697 (S_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: 167 Temperature: 1.350000 Total energy: -448.609907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.609907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.178902 (E_RNA) where: Base-Base interactions energy: -331.216 where: short stacking energy: -122.784 Base-Backbone interact. energy: 0.716 local terms energy: -123.679030 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -35.047 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -601.393452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592551 (E_RNA) where: Base-Base interactions energy: -446.078 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.243 local terms energy: -155.270715 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -591.584734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926311 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.177 local terms energy: -156.683922 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -597.556169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.556169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912730 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.193 local terms energy: -156.991043 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -51.346 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -575.470940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.470940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783846 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.001 local terms energy: -147.577540 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.637 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -521.411442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.411442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.467598 (E_RNA) where: Base-Base interactions energy: -395.685 where: short stacking energy: -147.409 Base-Backbone interact. energy: 0.352 local terms energy: -126.134828 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -527.914789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.914789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.199877 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -141.013 Base-Backbone interact. energy: 0.077 local terms energy: -128.750059 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -504.622570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.622570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.276012 (E_RNA) where: Base-Base interactions energy: -373.416 where: short stacking energy: -141.765 Base-Backbone interact. energy: -2.182 local terms energy: -130.677667 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -42.785 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -494.778597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.778597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.780897 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -133.896 Base-Backbone interact. energy: 1.108 local terms energy: -123.247815 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -35.517 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -465.507032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.507032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.214889 (E_RNA) where: Base-Base interactions energy: -347.249 where: short stacking energy: -126.917 Base-Backbone interact. energy: 0.690 local terms energy: -122.655600 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -454.467461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.467461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.103477 (E_RNA) where: Base-Base interactions energy: -334.278 where: short stacking energy: -120.575 Base-Backbone interact. energy: 1.030 local terms energy: -123.854890 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 2.636 (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: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -597.770171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.770171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996887 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -163.821 Base-Backbone interact. energy: 0.897 local terms energy: -164.135944 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -603.041910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.438916 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.001 local terms energy: -163.251371 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -579.233997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.233997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318318 (E_RNA) where: Base-Base interactions energy: -417.741 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.000 local terms energy: -161.576560 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -526.941306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.164512 (E_RNA) where: Base-Base interactions energy: -393.161 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.681 local terms energy: -133.322136 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -38.453 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -574.553421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.625108 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.003 local terms energy: -144.999278 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -531.448421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.448421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.270675 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -130.998 Base-Backbone interact. energy: 0.805 local terms energy: -148.744127 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -511.284455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.284455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.157881 (E_RNA) where: Base-Base interactions energy: -383.888 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.228 local terms energy: -128.042202 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -37.916 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: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -496.017145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.017145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.405540 (E_RNA) where: Base-Base interactions energy: -364.620 where: short stacking energy: -140.997 Base-Backbone interact. energy: 0.377 local terms energy: -135.162553 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -36.506 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: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -477.664234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.359492 (E_RNA) where: Base-Base interactions energy: -357.612 where: short stacking energy: -127.759 Base-Backbone interact. energy: 2.548 local terms energy: -123.296029 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -32.548 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: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -454.735661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.735661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.153819 (E_RNA) where: Base-Base interactions energy: -335.223 where: short stacking energy: -118.929 Base-Backbone interact. energy: 0.230 local terms energy: -121.159872 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 1.418 (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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -596.887579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.887579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.087205 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.244 local terms energy: -166.189650 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -593.484895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.728812 (E_RNA) where: Base-Base interactions energy: -433.368 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.012 local terms energy: -160.543303 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -530.392380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.392380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.275903 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -141.527 Base-Backbone interact. energy: -0.255 local terms energy: -147.653280 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -583.314387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.471002 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.587 local terms energy: -154.619203 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -578.003099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.003099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.175749 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.004 local terms energy: -155.668376 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -520.631705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.360226 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -142.475 Base-Backbone interact. energy: 1.935 local terms energy: -133.817591 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -508.649917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.649917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.971835 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.012 local terms energy: -135.592411 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -509.510515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.510515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.650087 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -133.023 Base-Backbone interact. energy: -1.642 local terms energy: -131.240475 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -469.624362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.624362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.451847 (E_RNA) where: Base-Base interactions energy: -359.638 where: short stacking energy: -135.572 Base-Backbone interact. energy: 2.725 local terms energy: -121.538488 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 8.827 (S_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: 170 Temperature: 1.350000 Total energy: -434.721083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.721083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.917422 (E_RNA) where: Base-Base interactions energy: -322.622 where: short stacking energy: -122.927 Base-Backbone interact. energy: 0.013 local terms energy: -124.308233 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.211176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.559010 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.067 local terms energy: -159.308446 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.036 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -592.683093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044943 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.004 local terms energy: -159.809101 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -536.730931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.730931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.732723 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -139.902 Base-Backbone interact. energy: 1.416 local terms energy: -153.596542 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -37.271 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: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -576.028783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842609 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.002 local terms energy: -153.495894 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -583.205504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499247 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.006 local terms energy: -150.523304 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -530.489527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.489527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765368 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.500 local terms energy: -129.863396 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -503.296319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.296319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.084982 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.311 local terms energy: -121.043767 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -35.100 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -499.076243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.076243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.890115 (E_RNA) where: Base-Base interactions energy: -363.721 where: short stacking energy: -132.081 Base-Backbone interact. energy: -1.211 local terms energy: -136.958734 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -465.347831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.347831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.785694 (E_RNA) where: Base-Base interactions energy: -348.653 where: short stacking energy: -126.891 Base-Backbone interact. energy: -0.345 local terms energy: -122.788024 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -458.027564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.027564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.252579 (E_RNA) where: Base-Base interactions energy: -345.540 where: short stacking energy: -125.909 Base-Backbone interact. energy: 0.500 local terms energy: -119.212597 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 6.225 (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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -598.862323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.862323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219129 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.002 local terms energy: -165.906472 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -50.005 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: 172 Temperature: 0.950000 Total energy: -604.797135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.012001 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.003 local terms energy: -165.511787 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -585.586668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.586668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806670 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -162.611 Base-Backbone interact. energy: 0.107 local terms energy: -154.587776 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -527.177978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.177978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.727517 (E_RNA) where: Base-Base interactions energy: -384.292 where: short stacking energy: -139.731 Base-Backbone interact. energy: -2.062 local terms energy: -144.373024 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -574.178610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759446 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.004 local terms energy: -152.719751 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -519.524526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.524526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.858409 (E_RNA) where: Base-Base interactions energy: -377.155 where: short stacking energy: -140.358 Base-Backbone interact. energy: 0.530 local terms energy: -144.233461 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -515.208415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.208415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.765565 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -142.095 Base-Backbone interact. energy: 0.852 local terms energy: -128.685663 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -38.407 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: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -489.037570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.037570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.695686 (E_RNA) where: Base-Base interactions energy: -367.780 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.480 local terms energy: -123.435598 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -37.549 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: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -462.050553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.050553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.130068 (E_RNA) where: Base-Base interactions energy: -344.786 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.131 local terms energy: -119.213536 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -466.233495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.233495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.297733 (E_RNA) where: Base-Base interactions energy: -348.799 where: short stacking energy: -126.751 Base-Backbone interact. energy: -0.669 local terms energy: -123.829649 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -601.196155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515111 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -169.015 Base-Backbone interact. energy: 0.238 local terms energy: -164.817261 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -594.216136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.307151 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.001 local terms energy: -158.288151 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -595.446167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.446167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.297897 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.001 local terms energy: -161.120188 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -571.323101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.323101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.943925 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.043 local terms energy: -158.133337 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -516.184931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.184931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.328952 (E_RNA) where: Base-Base interactions energy: -375.038 where: short stacking energy: -136.743 Base-Backbone interact. energy: 0.068 local terms energy: -142.359335 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.450 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: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -527.499394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.499394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.972811 (E_RNA) where: Base-Base interactions energy: -388.971 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.243 local terms energy: -138.759108 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -528.180253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.180253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.033735 (E_RNA) where: Base-Base interactions energy: -384.924 where: short stacking energy: -138.025 Base-Backbone interact. energy: 1.481 local terms energy: -145.590661 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -497.674169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.674169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.164298 (E_RNA) where: Base-Base interactions energy: -376.979 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.178 local terms energy: -123.007239 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -34.901 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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -492.385242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.385242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.399853 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -136.677 Base-Backbone interact. energy: -0.681 local terms energy: -116.760833 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.192 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -464.474252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.474252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.579196 (E_RNA) where: Base-Base interactions energy: -333.786 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.110 local terms energy: -133.682723 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -34.847 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -596.506894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.506894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691171 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.006 local terms energy: -164.398217 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -584.393058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.393058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861221 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.043 local terms energy: -155.760444 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.468 (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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -585.868058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.076486 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.242 local terms energy: -160.387109 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -596.430971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.430971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574534 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.000 local terms energy: -164.154395 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -517.850128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.850128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.356985 (E_RNA) where: Base-Base interactions energy: -374.340 where: short stacking energy: -136.750 Base-Backbone interact. energy: 1.870 local terms energy: -146.887184 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -530.549785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.549785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.009513 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -138.002 Base-Backbone interact. energy: -1.429 local terms energy: -142.192748 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -505.816994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.816994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.118378 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.183 local terms energy: -116.063273 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -40.244 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -490.321688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.321688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.298839 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -132.284 Base-Backbone interact. energy: 0.862 local terms energy: -132.092406 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -38.799 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: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -480.775305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.775305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.932901 (E_RNA) where: Base-Base interactions energy: -363.831 where: short stacking energy: -129.238 Base-Backbone interact. energy: 1.444 local terms energy: -120.546266 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -468.597474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.597474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.197624 (E_RNA) where: Base-Base interactions energy: -348.859 where: short stacking energy: -135.541 Base-Backbone interact. energy: 1.247 local terms energy: -123.585983 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -599.817892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.817892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038063 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.124 local terms energy: -159.222464 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -591.890151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.890151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174479 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.000 local terms energy: -150.291568 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -581.638324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.638324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.756757 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.000 local terms energy: -153.918567 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -584.830143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.993196 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.000 local terms energy: -157.063465 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.909 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: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -513.873405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.873405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.088107 (E_RNA) where: Base-Base interactions energy: -371.759 where: short stacking energy: -140.824 Base-Backbone interact. energy: 0.679 local terms energy: -145.008546 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -39.684 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -514.565486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.565486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444382 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -145.778 Base-Backbone interact. energy: 0.292 local terms energy: -117.063427 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -40.595 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: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -517.070158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.070158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.543890 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -140.527 Base-Backbone interact. energy: 2.046 local terms energy: -135.295626 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -494.355252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.355252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.130412 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -135.691 Base-Backbone interact. energy: 1.115 local terms energy: -128.103578 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -470.756680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.756680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.725237 (E_RNA) where: Base-Base interactions energy: -349.059 where: short stacking energy: -130.822 Base-Backbone interact. energy: 0.514 local terms energy: -125.180780 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -473.373226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.373226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.200905 (E_RNA) where: Base-Base interactions energy: -345.657 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.451 local terms energy: -130.092344 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -599.673604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981844 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.002 local terms energy: -158.343514 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.280 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: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -591.510027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.510027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620371 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.217 local terms energy: -152.662147 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -577.714706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.714706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.947618 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.062 local terms energy: -150.455669 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -586.220580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.220580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390809 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.002 local terms energy: -157.674565 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -524.408467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.408467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.584541 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -148.658 Base-Backbone interact. energy: 1.035 local terms energy: -130.214770 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -34.782 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -509.584064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.584064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.266472 (E_RNA) where: Base-Base interactions energy: -374.563 where: short stacking energy: -135.077 Base-Backbone interact. energy: 1.654 local terms energy: -139.357098 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -510.183176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.183176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.995344 (E_RNA) where: Base-Base interactions energy: -377.335 where: short stacking energy: -147.360 Base-Backbone interact. energy: -1.317 local terms energy: -133.343446 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -38.260 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: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -497.847987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.847987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.526189 (E_RNA) where: Base-Base interactions energy: -373.653 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.450 local terms energy: -129.423188 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -496.556785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.556785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.832516 (E_RNA) where: Base-Base interactions energy: -383.147 where: short stacking energy: -138.740 Base-Backbone interact. energy: -1.108 local terms energy: -115.577368 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -481.913955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.913955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.366914 (E_RNA) where: Base-Base interactions energy: -361.157 where: short stacking energy: -133.949 Base-Backbone interact. energy: -0.947 local terms energy: -121.263428 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.997883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.997883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.189969 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.002 local terms energy: -166.205081 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -591.189853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.189853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303657 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.010 local terms energy: -165.186792 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -589.161278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461294 (E_RNA) where: Base-Base interactions energy: -435.154 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.047 local terms energy: -154.727476 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -585.715665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.715665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.976992 (E_RNA) where: Base-Base interactions energy: -433.728 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.001 local terms energy: -152.247743 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -515.033219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.033219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142774 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -148.974 Base-Backbone interact. energy: 0.444 local terms energy: -129.727024 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -38.740 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -525.436285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.436285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.492583 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.222 local terms energy: -142.528504 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -499.058521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.058521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.368395 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.183 local terms energy: -137.934713 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -519.820056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.820056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.510229 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -145.349 Base-Backbone interact. energy: 1.529 local terms energy: -126.719804 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -499.120916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.120916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.539559 (E_RNA) where: Base-Base interactions energy: -376.009 where: short stacking energy: -139.897 Base-Backbone interact. energy: 0.571 local terms energy: -127.101850 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -36.419 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -478.887208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.887208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.378002 (E_RNA) where: Base-Base interactions energy: -356.421 where: short stacking energy: -135.755 Base-Backbone interact. energy: 0.755 local terms energy: -124.711885 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -39.768 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -607.042708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.042708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.192429 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.001 local terms energy: -167.430757 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -590.622528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.622528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.699333 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.240 local terms energy: -152.646171 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -588.080329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.080329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457404 (E_RNA) where: Base-Base interactions energy: -427.284 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.001 local terms energy: -161.172565 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.066 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: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -582.484459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.738545 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.042 local terms energy: -164.501750 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -514.137919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.137919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.237997 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.079 local terms energy: -132.469004 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -39.680 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -520.943431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.943431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.856444 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -134.456 Base-Backbone interact. energy: -1.042 local terms energy: -140.160715 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 1.913 (S_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: 178 Temperature: 1.200000 Total energy: -509.633581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.633581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.334467 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -138.082 Base-Backbone interact. energy: -1.414 local terms energy: -140.946368 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -492.528968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.528968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.892018 (E_RNA) where: Base-Base interactions energy: -378.800 where: short stacking energy: -138.234 Base-Backbone interact. energy: 0.474 local terms energy: -115.566375 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -34.263 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -487.958674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.958674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.055052 (E_RNA) where: Base-Base interactions energy: -361.236 where: short stacking energy: -133.394 Base-Backbone interact. energy: 1.080 local terms energy: -134.899318 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -488.713318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.713318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.846766 (E_RNA) where: Base-Base interactions energy: -360.073 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.471 local terms energy: -130.302583 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -600.574959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.574959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888720 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.124 local terms energy: -162.224509 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -596.334293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569124 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.002 local terms energy: -166.320166 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.821 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -593.205184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.564527 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.123 local terms energy: -166.667515 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -578.044296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.044296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161151 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.041 local terms energy: -155.290959 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -527.217358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.217358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.090215 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -141.267 Base-Backbone interact. energy: -0.396 local terms energy: -143.773402 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -39.604 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: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -512.169901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.169901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.943219 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.562 local terms energy: -140.648349 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.773 (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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -504.279400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.279400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.844521 (E_RNA) where: Base-Base interactions energy: -375.061 where: short stacking energy: -126.598 Base-Backbone interact. energy: -0.455 local terms energy: -130.328595 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -40.215 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: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -510.852451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.098170 (E_RNA) where: Base-Base interactions energy: -374.806 where: short stacking energy: -139.275 Base-Backbone interact. energy: -2.569 local terms energy: -138.723469 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -482.779586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.779586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.579089 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.285 local terms energy: -128.077880 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -477.452720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.452720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956284 (E_RNA) where: Base-Base interactions energy: -351.478 where: short stacking energy: -125.869 Base-Backbone interact. energy: -1.766 local terms energy: -127.711938 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -38.988 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: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -595.955800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.955800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055822 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.282 local terms energy: -166.707288 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -597.894908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.894908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.312926 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.279 local terms energy: -161.972773 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -594.770627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851544 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.049 local terms energy: -158.611693 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -576.536013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.818478 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.003 local terms energy: -153.890584 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -512.179133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.179133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131306 (E_RNA) where: Base-Base interactions energy: -386.737 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.756 local terms energy: -125.638944 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.952 (S_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: 180 Temperature: 1.150000 Total energy: -512.647048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.647048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.366295 (E_RNA) where: Base-Base interactions energy: -381.819 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.105 local terms energy: -133.442527 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 2.719 (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: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -507.594973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.594973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.504468 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -128.295 Base-Backbone interact. energy: -1.301 local terms energy: -134.716215 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 3.909 (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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -505.185694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.185694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.331525 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -141.112 Base-Backbone interact. energy: 0.557 local terms energy: -129.756113 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -40.663 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -493.065768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.065768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.256469 (E_RNA) where: Base-Base interactions energy: -367.191 where: short stacking energy: -139.120 Base-Backbone interact. energy: -1.365 local terms energy: -127.015733 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -493.914054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.914054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.236387 (E_RNA) where: Base-Base interactions energy: -363.150 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.270 local terms energy: -134.816263 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -606.624651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.624651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848839 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.001 local terms energy: -163.115847 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.649 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -588.896782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140967 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.001 local terms energy: -155.452194 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -48.809 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -586.817797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040078 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.002 local terms energy: -162.250105 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -571.347218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594160 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.000 local terms energy: -157.239254 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -533.554598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.554598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.574233 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -141.274 Base-Backbone interact. energy: 2.356 local terms energy: -144.856828 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -515.756611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.756611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.959566 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.126 local terms energy: -131.924365 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -36.227 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -509.118472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.118472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829959 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.265 local terms energy: -129.726048 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -502.441789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.441789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.937082 (E_RNA) where: Base-Base interactions energy: -378.581 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.166 local terms energy: -128.561487 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -507.693336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.693336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.230151 (E_RNA) where: Base-Base interactions energy: -388.268 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.159 local terms energy: -123.803075 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -37.365 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -480.140801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.140801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.464236 (E_RNA) where: Base-Base interactions energy: -350.392 where: short stacking energy: -131.603 Base-Backbone interact. energy: -0.689 local terms energy: -133.382627 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 4.323 (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: 182 Temperature: 0.900000 Total energy: -594.371211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029464 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.001 local terms energy: -170.871992 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -595.589461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.805461 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.003 local terms energy: -163.097805 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.461 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: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -595.278081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.278081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.718973 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.125 local terms energy: -165.349776 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -576.410482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.410482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938458 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.000 local terms energy: -164.201438 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -51.355 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -540.928381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.928381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.830647 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -145.961 Base-Backbone interact. energy: 2.568 local terms energy: -148.147216 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -40.785 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -523.646759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.646759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877733 (E_RNA) where: Base-Base interactions energy: -385.020 where: short stacking energy: -137.201 Base-Backbone interact. energy: 0.289 local terms energy: -141.146229 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -521.269782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.269782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.020920 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.566 local terms energy: -130.912263 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -36.812 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -505.507681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.507681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.499771 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.053 local terms energy: -126.370648 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -39.748 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -503.805134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.805134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.857054 (E_RNA) where: Base-Base interactions energy: -369.375 where: short stacking energy: -145.580 Base-Backbone interact. energy: 0.017 local terms energy: -137.499387 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -466.354007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.354007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.614003 (E_RNA) where: Base-Base interactions energy: -360.235 where: short stacking energy: -137.102 Base-Backbone interact. energy: 7.740 local terms energy: -122.118881 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -601.897657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.188227 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.044 local terms energy: -167.503787 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -606.113333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.113333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.320479 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.001 local terms energy: -168.730285 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -586.313858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.313858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.313858 (E_RNA) where: Base-Base interactions energy: -420.436 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.052 local terms energy: -165.825843 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -536.864835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.437401 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -149.315 Base-Backbone interact. energy: 1.491 local terms energy: -138.143711 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -37.702 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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -570.768265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.768265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363676 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.011 local terms energy: -152.076084 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.382 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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -534.865316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.865316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.901127 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -142.631 Base-Backbone interact. energy: 1.341 local terms energy: -140.765517 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -40.198 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -499.693672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.693672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.523199 (E_RNA) where: Base-Base interactions energy: -366.841 where: short stacking energy: -132.172 Base-Backbone interact. energy: -1.019 local terms energy: -132.663138 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -35.295 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -524.479422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.479422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.160996 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.507 local terms energy: -136.512708 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -39.438 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: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -489.189860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.189860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.947211 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -136.702 Base-Backbone interact. energy: 0.775 local terms energy: -121.390353 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -40.057 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -471.993927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.993927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.478994 (E_RNA) where: Base-Base interactions energy: -364.580 where: short stacking energy: -138.330 Base-Backbone interact. energy: 2.828 local terms energy: -115.726890 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -36.762 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -606.398890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409020 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.015 local terms energy: -169.478432 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -590.634892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876333 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.000 local terms energy: -169.323961 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.118 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.154248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.359910 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.239 local terms energy: -160.482645 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -530.191044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.191044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.379207 (E_RNA) where: Base-Base interactions energy: -391.446 where: short stacking energy: -143.336 Base-Backbone interact. energy: -2.025 local terms energy: -138.908446 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 2.188 (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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -545.368361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.368361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.269409 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -147.133 Base-Backbone interact. energy: 0.933 local terms energy: -145.840337 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -557.703046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928252 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.000 local terms energy: -152.958624 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.792 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -507.309611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.309611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.279734 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -138.229 Base-Backbone interact. energy: 4.298 local terms energy: -138.017857 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -507.943973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.943973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.266921 (E_RNA) where: Base-Base interactions energy: -363.618 where: short stacking energy: -127.630 Base-Backbone interact. energy: -1.895 local terms energy: -143.753592 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -37.480 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -494.515477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.515477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.355307 (E_RNA) where: Base-Base interactions energy: -369.395 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.974 local terms energy: -126.986635 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -488.447879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.447879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.032138 (E_RNA) where: Base-Base interactions energy: -365.520 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.891 local terms energy: -128.621531 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -604.633543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.776548 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.004 local terms energy: -169.144481 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -586.265851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.265851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540389 (E_RNA) where: Base-Base interactions energy: -428.238 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.003 local terms energy: -158.299867 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -587.749241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.749241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.004463 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.003 local terms energy: -154.114493 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -547.744313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.744313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.043097 (E_RNA) where: Base-Base interactions energy: -398.261 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.145 local terms energy: -149.637756 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -538.562158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.807124 (E_RNA) where: Base-Base interactions energy: -393.393 where: short stacking energy: -140.786 Base-Backbone interact. energy: -1.437 local terms energy: -146.977406 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -563.785629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.785629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.079054 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.033 local terms energy: -150.913056 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -487.737418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.737418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.871161 (E_RNA) where: Base-Base interactions energy: -364.064 where: short stacking energy: -129.759 Base-Backbone interact. energy: 1.403 local terms energy: -127.210165 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -504.889531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.889531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.634546 (E_RNA) where: Base-Base interactions energy: -384.065 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.617 local terms energy: -121.951628 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -510.983631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882216 (E_RNA) where: Base-Base interactions energy: -377.695 where: short stacking energy: -138.968 Base-Backbone interact. energy: 1.655 local terms energy: -135.842046 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -40.775 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: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -480.425148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.425148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662635 (E_RNA) where: Base-Base interactions energy: -351.178 where: short stacking energy: -128.008 Base-Backbone interact. energy: -1.639 local terms energy: -131.846083 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -40.262 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: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -601.739410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087754 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.011 local terms energy: -170.429601 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -50.071 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -585.467954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.718078 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.291 local terms energy: -151.834057 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -555.485697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.788758 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -148.790 Base-Backbone interact. energy: 3.224 local terms energy: -148.536440 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -583.995360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.165697 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -153.307 Base-Backbone interact. energy: 1.831 local terms energy: -165.193062 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -573.538629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.538629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.918423 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.001 local terms energy: -158.952778 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -45.904 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: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -524.647564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.647564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.509620 (E_RNA) where: Base-Base interactions energy: -388.292 where: short stacking energy: -138.917 Base-Backbone interact. energy: 1.128 local terms energy: -139.345990 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 1.862 (S_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: 186 Temperature: 1.200000 Total energy: -522.317742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.317742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.243153 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -142.877 Base-Backbone interact. energy: 8.023 local terms energy: -141.629286 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -476.077642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.077642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.748987 (E_RNA) where: Base-Base interactions energy: -348.701 where: short stacking energy: -122.739 Base-Backbone interact. energy: -0.048 local terms energy: -130.000636 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 2.671 (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: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -491.152863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.152863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.845878 (E_RNA) where: Base-Base interactions energy: -361.840 where: short stacking energy: -130.925 Base-Backbone interact. energy: -1.549 local terms energy: -129.456818 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -484.890470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.890470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.331140 (E_RNA) where: Base-Base interactions energy: -362.465 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.520 local terms energy: -127.346655 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -601.280623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.280623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.449595 (E_RNA) where: Base-Base interactions energy: -439.846 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.045 local terms energy: -161.558985 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.239 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -588.525608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.525608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.896509 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.164 local terms energy: -156.261836 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -566.870586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.870586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913038 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -155.430 Base-Backbone interact. energy: 0.066 local terms energy: -140.312873 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -592.453266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.748517 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.001 local terms energy: -165.159756 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -49.700 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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -577.621394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893434 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -162.136 Base-Backbone interact. energy: 1.282 local terms energy: -162.253114 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -530.578526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.578526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.286172 (E_RNA) where: Base-Base interactions energy: -394.755 where: short stacking energy: -143.018 Base-Backbone interact. energy: -1.838 local terms energy: -134.692908 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -38.580 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: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -511.165099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.165099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.667933 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.935 local terms energy: -127.582109 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -537.699906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.699906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.051171 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.663 local terms energy: -144.084241 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -468.664064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.664064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.747442 (E_RNA) where: Base-Base interactions energy: -347.707 where: short stacking energy: -129.794 Base-Backbone interact. energy: 1.588 local terms energy: -127.628746 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 5.083 (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: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -472.043910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.043910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.573038 (E_RNA) where: Base-Base interactions energy: -357.977 where: short stacking energy: -133.477 Base-Backbone interact. energy: 3.238 local terms energy: -119.834545 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -599.708486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.929881 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.001 local terms energy: -166.147889 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -599.143331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.143331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170125 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.007 local terms energy: -165.634381 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.512 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -589.742937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978629 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.286240 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.212 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: 188 Temperature: 1.050000 Total energy: -561.824596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592022 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.393 local terms energy: -144.373229 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -566.364133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841149 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.122 local terms energy: -156.020531 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -540.773225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.773225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.345973 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.925 local terms energy: -142.315566 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -527.216285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.216285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.777767 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.446 local terms energy: -131.161201 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -511.995932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.995932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.385731 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -140.717 Base-Backbone interact. energy: 4.845 local terms energy: -123.863561 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -35.616 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -483.143977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.143977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.741837 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -134.899 Base-Backbone interact. energy: 1.583 local terms energy: -121.591760 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -455.406898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.406898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.482792 (E_RNA) where: Base-Base interactions energy: -342.928 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.663 local terms energy: -114.891930 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -599.774976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.774976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.132715 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.001 local terms energy: -167.735223 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -597.355138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.355138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.574794 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.001 local terms energy: -162.448895 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -51.246 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -599.466274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738742 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.000 local terms energy: -167.071169 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.592 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -589.495371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.702895 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.043 local terms energy: -162.592143 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.760 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -536.757473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.757473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.318235 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -141.766 Base-Backbone interact. energy: -1.210 local terms energy: -144.117226 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -538.788167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.788167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.390616 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.056 local terms energy: -138.665428 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.152 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -519.147910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.147910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.400131 (E_RNA) where: Base-Base interactions energy: -379.487 where: short stacking energy: -141.240 Base-Backbone interact. energy: -1.863 local terms energy: -140.050102 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -497.059393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.059393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.501219 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -126.080 Base-Backbone interact. energy: -0.244 local terms energy: -131.420180 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -507.169229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.169229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.315141 (E_RNA) where: Base-Base interactions energy: -383.488 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.150 local terms energy: -126.677773 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.437 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -481.246553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.246553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.384180 (E_RNA) where: Base-Base interactions energy: -362.554 where: short stacking energy: -126.829 Base-Backbone interact. energy: 4.283 local terms energy: -125.112910 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -603.255486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.255486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524239 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.001 local terms energy: -173.506311 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -50.935 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: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -594.053363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096974 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.001 local terms energy: -153.934945 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -577.414898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515401 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.068 local terms energy: -155.355693 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -572.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.963373 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.123 local terms energy: -157.148316 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -541.668282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.668282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.828231 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -146.442 Base-Backbone interact. energy: 0.721 local terms energy: -127.071687 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -536.853592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.853592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403503 (E_RNA) where: Base-Base interactions energy: -402.166 where: short stacking energy: -145.964 Base-Backbone interact. energy: 0.034 local terms energy: -135.272135 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -519.473808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.473808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.437024 (E_RNA) where: Base-Base interactions energy: -381.248 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.326 local terms energy: -138.862826 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -535.902321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.902321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.468071 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.772 local terms energy: -138.836892 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -493.551893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.551893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.849874 (E_RNA) where: Base-Base interactions energy: -368.468 where: short stacking energy: -137.650 Base-Backbone interact. energy: -0.598 local terms energy: -127.783497 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -484.650197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.650197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.829042 (E_RNA) where: Base-Base interactions energy: -352.123 where: short stacking energy: -126.226 Base-Backbone interact. energy: 3.106 local terms energy: -136.811515 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -598.485321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.485321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.604114 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.001 local terms energy: -169.684798 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -50.182 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -590.425623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515313 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.003 local terms energy: -160.061787 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -591.509720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849314 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.001 local terms energy: -163.474877 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.336 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -581.091593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.091593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315983 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.006 local terms energy: -158.922954 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -536.793646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.793646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244388 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -139.277 Base-Backbone interact. energy: 0.659 local terms energy: -139.197667 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -526.382326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.382326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.976511 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -138.900 Base-Backbone interact. energy: 2.116 local terms energy: -134.831736 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -536.077041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.252857 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -147.393 Base-Backbone interact. energy: 0.366 local terms energy: -135.004574 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -507.992327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.992327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.954052 (E_RNA) where: Base-Base interactions energy: -368.761 where: short stacking energy: -136.030 Base-Backbone interact. energy: -1.329 local terms energy: -140.115888 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -493.556561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.556561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.347943 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -139.208 Base-Backbone interact. energy: 0.638 local terms energy: -121.907654 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -485.776030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.776030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.709949 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -135.378 Base-Backbone interact. energy: 1.435 local terms energy: -129.415407 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -603.316089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.316089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379166 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.001 local terms energy: -156.239613 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -591.583373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.905755 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.012 local terms energy: -160.998731 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -593.266033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568945 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.126 local terms energy: -159.954982 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -577.136589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.136589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479435 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.419 local terms energy: -149.228205 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -48.918 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: 192 Temperature: 1.100000 Total energy: -533.288267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.288267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.027887 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -141.345 Base-Backbone interact. energy: 1.340 local terms energy: -146.576624 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -39.654 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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -530.892799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.892799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.164481 (E_RNA) where: Base-Base interactions energy: -391.006 where: short stacking energy: -144.272 Base-Backbone interact. energy: 0.202 local terms energy: -141.360032 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -524.203087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.203087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.163898 (E_RNA) where: Base-Base interactions energy: -394.447 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.327 local terms energy: -130.390352 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -513.010851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.010851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784346 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -140.656 Base-Backbone interact. energy: 1.784 local terms energy: -131.892643 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -37.575 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -492.741979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.741979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.563255 (E_RNA) where: Base-Base interactions energy: -362.998 where: short stacking energy: -134.213 Base-Backbone interact. energy: -1.083 local terms energy: -133.482447 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 4.821 (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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -479.700351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.700351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.054998 (E_RNA) where: Base-Base interactions energy: -352.958 where: short stacking energy: -129.382 Base-Backbone interact. energy: -1.489 local terms energy: -127.608963 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -35.836 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: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -597.372551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.578114 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.174 local terms energy: -160.541151 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.639 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -600.515174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607369 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.002 local terms energy: -168.666182 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -582.083461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.083461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279741 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.028 local terms energy: -157.414651 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -580.952885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.373892 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.001 local terms energy: -149.540891 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -534.547534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.547534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.303079 (E_RNA) where: Base-Base interactions energy: -396.611 where: short stacking energy: -149.191 Base-Backbone interact. energy: 4.785 local terms energy: -144.476674 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -515.552103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.552103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.076594 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -145.205 Base-Backbone interact. energy: 2.186 local terms energy: -139.057411 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -503.981357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.981357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.568201 (E_RNA) where: Base-Base interactions energy: -378.375 where: short stacking energy: -134.648 Base-Backbone interact. energy: 0.130 local terms energy: -129.004819 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -490.624372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.624372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955783 (E_RNA) where: Base-Base interactions energy: -363.281 where: short stacking energy: -129.706 Base-Backbone interact. energy: -1.394 local terms energy: -129.280401 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -489.419073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.419073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.510612 (E_RNA) where: Base-Base interactions energy: -365.813 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.483 local terms energy: -125.214404 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -495.966280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.966280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.258793 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -138.092 Base-Backbone interact. energy: 1.338 local terms energy: -123.672356 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -589.994284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.253277 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.002 local terms energy: -161.114600 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.729 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: 194 Temperature: 0.950000 Total energy: -591.239155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.239155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.541253 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.574 local terms energy: -165.704016 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -595.337445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.337445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528808 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.000 local terms energy: -155.991508 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -51.583 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -584.097203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.097203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.130987 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.282 local terms energy: -156.714199 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -517.852671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.852671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106964 (E_RNA) where: Base-Base interactions energy: -380.805 where: short stacking energy: -140.811 Base-Backbone interact. energy: 0.299 local terms energy: -138.601023 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -520.718905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.718905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.813577 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -141.408 Base-Backbone interact. energy: 1.829 local terms energy: -140.699160 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -40.428 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -508.478305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.478305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.515367 (E_RNA) where: Base-Base interactions energy: -383.911 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.433 local terms energy: -125.171262 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -34.890 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -488.754597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.754597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.906506 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -134.327 Base-Backbone interact. energy: 0.321 local terms energy: -122.559327 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -33.883 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -486.365173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.365173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.109703 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -122.891 Base-Backbone interact. energy: -1.122 local terms energy: -141.899471 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. 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: -473.263886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.263886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.477328 (E_RNA) where: Base-Base interactions energy: -348.698 where: short stacking energy: -124.030 Base-Backbone interact. energy: 1.422 local terms energy: -127.201483 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -35.229 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -597.372091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521854 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.001 local terms energy: -154.470515 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.304 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -590.043109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.043109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304043 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.001 local terms energy: -152.270705 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -48.747 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: 195 Temperature: 1.000000 Total energy: -585.778846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333452 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.003 local terms energy: -160.759556 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -585.251585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491812 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.003 local terms energy: -154.998990 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -504.367720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.367720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.577110 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -140.750 Base-Backbone interact. energy: -1.444 local terms energy: -133.185361 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -37.385 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -527.184469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.184469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.695066 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.387 local terms energy: -129.014850 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -505.804551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.804551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.157108 (E_RNA) where: Base-Base interactions energy: -374.064 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.751 local terms energy: -134.342411 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -36.650 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: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -520.480680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.480680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.991258 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -135.322 Base-Backbone interact. energy: 1.112 local terms energy: -133.792103 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -507.000784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.000784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430272 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -143.308 Base-Backbone interact. energy: -1.610 local terms energy: -141.850033 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -457.166874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.166874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.967809 (E_RNA) where: Base-Base interactions energy: -355.205 where: short stacking energy: -133.362 Base-Backbone interact. energy: 1.025 local terms energy: -104.787945 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -600.953927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034450 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.001 local terms energy: -164.454233 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -50.269 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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -582.341117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617308 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.013 local terms energy: -154.637893 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -579.117511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430336 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.075 local terms energy: -146.400325 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -594.200604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628132 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.001 local terms energy: -163.953885 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -51.335 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: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -544.265479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.265479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.180006 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -143.002 Base-Backbone interact. energy: 0.150 local terms energy: -149.656257 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -42.519 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: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -501.388716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.388716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.141975 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.022 local terms energy: -128.046134 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 2.753 (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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -527.996253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.996253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.448333 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -146.312 Base-Backbone interact. energy: 1.977 local terms energy: -142.713169 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -42.755 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: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -503.349120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.349120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.219711 (E_RNA) where: Base-Base interactions energy: -373.095 where: short stacking energy: -136.739 Base-Backbone interact. energy: -0.951 local terms energy: -131.173470 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 1.871 (S_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: 196 Temperature: 1.300000 Total energy: -501.190218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.190218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.912058 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -139.597 Base-Backbone interact. energy: 0.124 local terms energy: -118.948373 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -440.773780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.773780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.670140 (E_RNA) where: Base-Base interactions energy: -328.748 where: short stacking energy: -122.606 Base-Backbone interact. energy: -0.909 local terms energy: -114.012564 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -34.289 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -607.632320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.632320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.782083 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.003 local terms energy: -168.059321 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.893 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -587.237820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.237820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342862 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.157 local terms energy: -165.395983 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -567.432349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.432349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811124 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.003 local terms energy: -151.608729 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.459 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -582.150885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.526254 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.001 local terms energy: -155.353976 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -540.625327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.625327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121130 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.152 local terms energy: -132.728220 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 1.496 (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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -541.791074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.791074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.240021 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.924 local terms energy: -151.870671 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -40.437 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -497.425569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.425569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.616695 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.281 local terms energy: -136.589241 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -522.478160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.478160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.980954 (E_RNA) where: Base-Base interactions energy: -381.014 where: short stacking energy: -142.079 Base-Backbone interact. energy: -1.281 local terms energy: -142.293983 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -487.142291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.142291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.401607 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -131.780 Base-Backbone interact. energy: -1.527 local terms energy: -121.373282 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -449.495568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.495568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.794038 (E_RNA) where: Base-Base interactions energy: -330.060 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.171 local terms energy: -121.563058 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -601.842325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251796 (E_RNA) where: Base-Base interactions energy: -449.314 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.001 local terms energy: -152.936882 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.651 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: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -587.672337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.936158 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.211 local terms energy: -159.795973 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -575.100697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.100697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.592328 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.002 local terms energy: -161.823574 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.938 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -570.231395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.504500 (E_RNA) where: Base-Base interactions energy: -426.923 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.005 local terms energy: -143.576587 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -534.744960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.744960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.863162 (E_RNA) where: Base-Base interactions energy: -414.122 where: short stacking energy: -152.424 Base-Backbone interact. energy: 1.172 local terms energy: -122.913516 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -38.366 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -518.881843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.881843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.103110 (E_RNA) where: Base-Base interactions energy: -389.284 where: short stacking energy: -144.204 Base-Backbone interact. energy: 0.323 local terms energy: -131.142406 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -509.296177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.296177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.159398 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.218 local terms energy: -126.371348 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -518.527708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.527708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.198038 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.205 local terms energy: -126.593100 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -484.101697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.101697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.110236 (E_RNA) where: Base-Base interactions energy: -357.188 where: short stacking energy: -133.536 Base-Backbone interact. energy: 0.956 local terms energy: -129.879019 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -479.340509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.963620 (E_RNA) where: Base-Base interactions energy: -358.115 where: short stacking energy: -125.378 Base-Backbone interact. energy: -1.545 local terms energy: -124.303144 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -596.965768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.030936 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.000 local terms energy: -161.211772 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.678 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -591.756944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047454 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.001 local terms energy: -166.365104 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -51.311 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: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -592.377730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492210 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.001 local terms energy: -160.919685 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -593.236322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418452 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.001 local terms energy: -164.730126 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -525.209314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.209314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.908823 (E_RNA) where: Base-Base interactions energy: -383.845 where: short stacking energy: -138.826 Base-Backbone interact. energy: 0.065 local terms energy: -143.128682 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -514.664874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.664874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845460 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -140.780 Base-Backbone interact. energy: 2.458 local terms energy: -140.683239 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 1.181 (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: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -538.095318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.095318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.253767 (E_RNA) where: Base-Base interactions energy: -407.040 where: short stacking energy: -146.776 Base-Backbone interact. energy: 1.949 local terms energy: -133.163264 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -496.162788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.162788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.474831 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -128.951 Base-Backbone interact. energy: -1.532 local terms energy: -126.264234 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -484.621854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.621854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.210265 (E_RNA) where: Base-Base interactions energy: -352.285 where: short stacking energy: -132.473 Base-Backbone interact. energy: 0.496 local terms energy: -136.421483 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.571 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -481.720800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.720800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.686889 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -136.035 Base-Backbone interact. energy: 0.312 local terms energy: -106.965847 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -602.833539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.833539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194878 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.001 local terms energy: -168.921830 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -589.437260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.437260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632384 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.415 local terms energy: -164.119708 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.937 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: 200 Temperature: 1.000000 Total energy: -586.076570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.323426 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.000 local terms energy: -160.609827 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -566.611682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.611682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888235 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.008 local terms energy: -145.169480 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -527.205175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.205175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.282483 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -140.486 Base-Backbone interact. energy: 1.719 local terms energy: -147.938343 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -521.008524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.008524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.518798 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.130 local terms energy: -127.439356 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -500.464851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.464851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.294396 (E_RNA) where: Base-Base interactions energy: -375.888 where: short stacking energy: -140.142 Base-Backbone interact. energy: 1.906 local terms energy: -128.686919 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -503.271219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.271219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.095991 (E_RNA) where: Base-Base interactions energy: -369.348 where: short stacking energy: -136.196 Base-Backbone interact. energy: 0.004 local terms energy: -135.752378 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -489.879778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.879778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.640670 (E_RNA) where: Base-Base interactions energy: -360.344 where: short stacking energy: -131.415 Base-Backbone interact. energy: 1.446 local terms energy: -132.742642 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -471.001534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.001534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.306061 (E_RNA) where: Base-Base interactions energy: -346.613 where: short stacking energy: -122.618 Base-Backbone interact. energy: 0.371 local terms energy: -127.064058 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 2.305 (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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -598.674891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.674891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.728532 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -168.595 Base-Backbone interact. energy: 0.204 local terms energy: -158.978896 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -51.127 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: 201 Temperature: 0.950000 Total energy: -593.799035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.799035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086277 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.007 local terms energy: -170.832329 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -582.983257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.983257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014552 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.003 local terms energy: -157.351794 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.399363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.399363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688513 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.158 local terms energy: -160.136250 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.050 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -533.148667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.148667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.596571 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.167 local terms energy: -142.389965 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -37.506 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -529.656960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.656960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.261182 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -149.122 Base-Backbone interact. energy: 8.226 local terms energy: -139.194028 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -518.805663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.805663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.791373 (E_RNA) where: Base-Base interactions energy: -380.936 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.970 local terms energy: -139.885100 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -513.294724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.294724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741842 (E_RNA) where: Base-Base interactions energy: -373.553 where: short stacking energy: -132.477 Base-Backbone interact. energy: -1.057 local terms energy: -139.131126 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -474.201842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.201842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.842419 (E_RNA) where: Base-Base interactions energy: -353.334 where: short stacking energy: -136.131 Base-Backbone interact. energy: -0.456 local terms energy: -125.051723 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -462.974961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.974961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.080027 (E_RNA) where: Base-Base interactions energy: -338.891 where: short stacking energy: -126.971 Base-Backbone interact. energy: 1.529 local terms energy: -127.717875 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 2.105 (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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -603.016987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.016987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.113115 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.280 local terms energy: -167.340214 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -585.243863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291011 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.003 local terms energy: -162.185004 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -602.248452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.562410 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.000 local terms energy: -169.092777 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -585.830666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.992984 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.003 local terms energy: -154.209084 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -537.492993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.987036 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -146.044 Base-Backbone interact. energy: -0.935 local terms energy: -136.351514 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -526.706638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.706638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.867268 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -142.035 Base-Backbone interact. energy: 6.500 local terms energy: -140.425421 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -516.038880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.038880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.873975 (E_RNA) where: Base-Base interactions energy: -380.174 where: short stacking energy: -137.447 Base-Backbone interact. energy: 1.306 local terms energy: -138.006220 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -518.072789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.072789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.805793 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.622 local terms energy: -131.239862 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -495.338224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.338224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.331134 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.279 local terms energy: -119.329443 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.993 (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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -464.136627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.136627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.614893 (E_RNA) where: Base-Base interactions energy: -349.188 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.130 local terms energy: -117.296560 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -605.212603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.212603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813816 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.000 local terms energy: -163.768389 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -595.597147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.597147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.807552 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.001 local terms energy: -168.589692 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -582.387755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.545171 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.241 local terms energy: -153.242159 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -548.823039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.823039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.347807 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -146.647 Base-Backbone interact. energy: 0.546 local terms energy: -148.086389 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -562.806924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.806924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178121 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.123 local terms energy: -149.191441 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -531.157742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.157742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794566 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -142.904 Base-Backbone interact. energy: 1.099 local terms energy: -136.254333 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -524.133764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.133764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.964205 (E_RNA) where: Base-Base interactions energy: -387.921 where: short stacking energy: -142.256 Base-Backbone interact. energy: 2.174 local terms energy: -139.217254 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -39.521 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -514.831630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.831630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.267333 (E_RNA) where: Base-Base interactions energy: -397.460 where: short stacking energy: -148.081 Base-Backbone interact. energy: 2.092 local terms energy: -119.900084 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -497.759299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.759299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.977754 (E_RNA) where: Base-Base interactions energy: -367.189 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.819 local terms energy: -134.970255 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -469.792460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.792460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.712910 (E_RNA) where: Base-Base interactions energy: -358.793 where: short stacking energy: -130.190 Base-Backbone interact. energy: 1.675 local terms energy: -117.595285 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -604.066210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.066210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262228 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.001 local terms energy: -171.382083 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -50.532 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -592.635346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.635346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.880054 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.000 local terms energy: -165.359443 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -584.421586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.421586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.582264 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.002 local terms energy: -162.068185 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -49.207 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: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -556.662902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.662902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.369051 (E_RNA) where: Base-Base interactions energy: -407.910 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.749 local terms energy: -148.710601 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -42.922 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -573.305164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.651145 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.412 local terms energy: -148.148833 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.733 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -529.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.633944 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -145.656 Base-Backbone interact. energy: 0.707 local terms energy: -131.902467 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -509.455980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.455980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910232 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -138.117 Base-Backbone interact. energy: -1.753 local terms energy: -124.235067 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.619 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: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -512.152008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.152008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.394587 (E_RNA) where: Base-Base interactions energy: -389.031 where: short stacking energy: -141.388 Base-Backbone interact. energy: 6.362 local terms energy: -130.725279 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -509.562741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.562741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.006625 (E_RNA) where: Base-Base interactions energy: -380.775 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.516 local terms energy: -131.716179 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -457.798143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.798143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.900914 (E_RNA) where: Base-Base interactions energy: -344.208 where: short stacking energy: -132.098 Base-Backbone interact. energy: 3.206 local terms energy: -120.898448 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.564165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.564165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667721 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.000 local terms energy: -172.069261 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -50.715 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -595.226853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512415 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.001 local terms energy: -167.640979 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -588.373401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542847 (E_RNA) where: Base-Base interactions energy: -427.587 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.004 local terms energy: -161.428408 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -570.635437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.635437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989565 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.003 local terms energy: -150.569369 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -47.311 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -538.741738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.741738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.980841 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -144.966 Base-Backbone interact. energy: -1.239 local terms energy: -127.566485 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -537.945464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.945464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.740385 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.506 local terms energy: -131.903458 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -542.428697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.428697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.894971 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -143.782 Base-Backbone interact. energy: 3.206 local terms energy: -141.017161 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -518.898215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.898215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.109012 (E_RNA) where: Base-Base interactions energy: -391.585 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.214 local terms energy: -128.310460 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -34.011 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -471.461705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.461705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.169942 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -134.265 Base-Backbone interact. energy: 1.809 local terms energy: -114.524903 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -467.890799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.890799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.698576 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -125.839 Base-Backbone interact. energy: 2.919 local terms energy: -126.722750 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -607.704751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.704751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.845250 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.006 local terms energy: -166.835552 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -607.516872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.516872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.577677 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.001 local terms energy: -167.850113 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -581.925068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.925068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.482384 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.160 local terms energy: -156.076583 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -585.254021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.254021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.348384 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.047 local terms energy: -158.155508 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -556.984881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.384975 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.981 local terms energy: -139.506839 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -537.245051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.245051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.511211 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -144.185 Base-Backbone interact. energy: 0.485 local terms energy: -130.427164 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -512.489959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.990559 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -138.995 Base-Backbone interact. energy: -1.753 local terms energy: -136.039914 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -516.452129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.452129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.086751 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -144.626 Base-Backbone interact. energy: 0.082 local terms energy: -121.412989 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -471.236578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.236578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.053740 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -130.813 Base-Backbone interact. energy: 0.230 local terms energy: -122.352335 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -33.436 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: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -482.792555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.792555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.466977 (E_RNA) where: Base-Base interactions energy: -357.614 where: short stacking energy: -127.558 Base-Backbone interact. energy: -1.084 local terms energy: -125.768408 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -601.633165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.633165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.695161 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.002 local terms energy: -166.169803 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -592.773075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174492 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.002 local terms energy: -165.702845 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -586.997000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.997000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336802 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.003 local terms energy: -159.729036 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -51.254 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -580.796719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135216 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.020 local terms energy: -160.958269 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -539.455485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.455485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.802171 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.694 local terms energy: -133.140262 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -38.290 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: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -526.003922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.003922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.395834 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -142.784 Base-Backbone interact. energy: 0.469 local terms energy: -131.962920 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -506.986825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.986825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.128980 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -138.305 Base-Backbone interact. energy: 1.256 local terms energy: -130.918506 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -38.586 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: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -538.169930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.169930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.619943 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.825 local terms energy: -135.701078 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.376 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: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -472.852657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.852657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.028486 (E_RNA) where: Base-Base interactions energy: -351.871 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.167 local terms energy: -123.990102 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -35.100 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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -467.687439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.687439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.438578 (E_RNA) where: Base-Base interactions energy: -341.126 where: short stacking energy: -125.314 Base-Backbone interact. energy: 2.887 local terms energy: -133.199669 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -601.107387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.107387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688301 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.122 local terms energy: -166.558330 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -597.855837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.855837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.276977 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.002 local terms energy: -169.602104 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -573.706948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.138323 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -159.839 Base-Backbone interact. energy: 0.730 local terms energy: -158.646037 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -584.240243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.698357 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.002 local terms energy: -157.384276 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.953 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -539.260242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.260242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.718936 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -141.270 Base-Backbone interact. energy: 0.499 local terms energy: -137.369875 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -38.856 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -523.000075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.000075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.576164 (E_RNA) where: Base-Base interactions energy: -384.479 where: short stacking energy: -143.191 Base-Backbone interact. energy: 1.244 local terms energy: -140.341580 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -511.497482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.497482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.326438 (E_RNA) where: Base-Base interactions energy: -362.702 where: short stacking energy: -135.121 Base-Backbone interact. energy: -0.315 local terms energy: -150.517815 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -507.374084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.374084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.389444 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -140.237 Base-Backbone interact. energy: 1.216 local terms energy: -137.413493 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -37.975 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -491.671681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.671681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.464355 (E_RNA) where: Base-Base interactions energy: -369.458 where: short stacking energy: -141.600 Base-Backbone interact. energy: 0.600 local terms energy: -125.606156 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -456.037904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.037904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.998100 (E_RNA) where: Base-Base interactions energy: -334.643 where: short stacking energy: -120.177 Base-Backbone interact. energy: 0.733 local terms energy: -127.087645 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -35.242 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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -607.971633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528005 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -176.821083 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -52.277 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: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -591.697441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.697441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890504 (E_RNA) where: Base-Base interactions energy: -436.883 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.041 local terms energy: -154.982559 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -581.562241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.081086 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.000 local terms energy: -160.791193 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -575.718671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.718671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.962813 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -161.225 Base-Backbone interact. energy: 0.572 local terms energy: -143.823826 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -541.169133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.169133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.842051 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -148.956 Base-Backbone interact. energy: 1.697 local terms energy: -137.593196 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -529.205527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.522198 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -138.264 Base-Backbone interact. energy: -2.042 local terms energy: -136.815532 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -519.350255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.350255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.370500 (E_RNA) where: Base-Base interactions energy: -390.550 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.372 local terms energy: -130.447719 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -486.788698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.788698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.976508 (E_RNA) where: Base-Base interactions energy: -364.503 where: short stacking energy: -138.381 Base-Backbone interact. energy: -0.763 local terms energy: -123.711108 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -498.640320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.640320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.809544 (E_RNA) where: Base-Base interactions energy: -365.596 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.885 local terms energy: -135.328390 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -445.262975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.262975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.352195 (E_RNA) where: Base-Base interactions energy: -343.223 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.950 local terms energy: -111.180016 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 10.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -604.369420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561484 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.123 local terms energy: -166.250718 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.208 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -590.690574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.789458 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.125 local terms energy: -159.010240 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -575.464668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.788026 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -161.759 Base-Backbone interact. energy: 0.906 local terms energy: -147.824703 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -580.380247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.380247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.473577 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -162.499 Base-Backbone interact. energy: 1.647 local terms energy: -153.155123 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.876 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -552.139920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.302728 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.918 local terms energy: -142.087891 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -527.352842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.352842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.477136 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -145.454 Base-Backbone interact. energy: 0.250 local terms energy: -144.623040 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -515.108740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.108740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.125093 (E_RNA) where: Base-Base interactions energy: -376.506 where: short stacking energy: -140.559 Base-Backbone interact. energy: 0.070 local terms energy: -139.689393 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -503.076265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.076265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.979722 (E_RNA) where: Base-Base interactions energy: -376.881 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.706 local terms energy: -126.393028 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -491.006223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.006223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.511167 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.763 local terms energy: -122.593401 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -502.547527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.547527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.877156 (E_RNA) where: Base-Base interactions energy: -373.580 where: short stacking energy: -131.403 Base-Backbone interact. energy: 0.097 local terms energy: -129.394080 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -41.045 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: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -610.425117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.425117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.570248 (E_RNA) where: Base-Base interactions energy: -439.274 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.242 local terms energy: -171.054685 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -50.066 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -591.072996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.446813 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.000 local terms energy: -161.469756 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -587.413251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726843 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.010 local terms energy: -154.393262 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -577.844895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.844895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.159524 (E_RNA) where: Base-Base interactions energy: -431.701 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.004 local terms energy: -146.454581 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -538.588225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.588225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.553833 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -150.451 Base-Backbone interact. energy: 0.590 local terms energy: -140.202414 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -540.296455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.296455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071023 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.745 local terms energy: -138.240276 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -527.251165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.011485 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.424 local terms energy: -147.519099 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -510.103149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.103149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279513 (E_RNA) where: Base-Base interactions energy: -375.894 where: short stacking energy: -141.208 Base-Backbone interact. energy: -1.238 local terms energy: -134.147598 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -38.522 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: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -474.212524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.212524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.874082 (E_RNA) where: Base-Base interactions energy: -349.877 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.104 local terms energy: -128.893421 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -485.865254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.865254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.245322 (E_RNA) where: Base-Base interactions energy: -363.162 where: short stacking energy: -131.720 Base-Backbone interact. energy: -0.468 local terms energy: -123.615527 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -37.565 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: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -607.196019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.245316 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.290 local terms energy: -168.752990 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -52.167 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.893120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.127477 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.000 local terms energy: -165.589721 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -50.443 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: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -593.756851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852418 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.280 local terms energy: -164.820377 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -572.264392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.264392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726744 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.025 local terms energy: -155.170866 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.165 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -551.906629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.906629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.269187 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -146.619 Base-Backbone interact. energy: -1.032 local terms energy: -142.417315 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -41.828 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -535.409544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.409544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.622605 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -148.564 Base-Backbone interact. energy: 0.510 local terms energy: -132.227246 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -40.642 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -510.818322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.818322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.960037 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -135.178 Base-Backbone interact. energy: 0.887 local terms energy: -129.277925 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -39.108 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -498.572407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.572407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.880780 (E_RNA) where: Base-Base interactions energy: -364.719 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.154 local terms energy: -140.007729 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 6.308 (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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -484.945937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.945937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.513015 (E_RNA) where: Base-Base interactions energy: -354.191 where: short stacking energy: -131.396 Base-Backbone interact. energy: -1.358 local terms energy: -131.963878 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -37.827 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -486.325838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.325838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.564523 (E_RNA) where: Base-Base interactions energy: -360.698 where: short stacking energy: -125.978 Base-Backbone interact. energy: 0.237 local terms energy: -127.103291 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -593.818795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.818795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.138829 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.001 local terms energy: -160.712696 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -593.762668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.762668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109221 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.002 local terms energy: -163.784216 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.641 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -589.255550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.255550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.448537 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.129 local terms energy: -153.764695 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.447 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -577.514778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202141 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.005 local terms energy: -145.128873 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.967 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -542.419841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.419841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029707 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.445 local terms energy: -146.081123 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -39.107 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: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -528.705141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.705141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127809 (E_RNA) where: Base-Base interactions energy: -391.506 where: short stacking energy: -140.078 Base-Backbone interact. energy: 6.072 local terms energy: -145.694251 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -507.039686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.039686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.473390 (E_RNA) where: Base-Base interactions energy: -372.836 where: short stacking energy: -132.376 Base-Backbone interact. energy: -1.108 local terms energy: -134.529239 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -510.990311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.990311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.694815 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.632 local terms energy: -128.019668 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -35.708 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: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -504.669610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.669610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.601299 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -142.814 Base-Backbone interact. energy: 2.105 local terms energy: -130.090917 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -492.005135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.005135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.333863 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -133.733 Base-Backbone interact. energy: 1.065 local terms energy: -127.799056 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -593.333193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.333193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478421 (E_RNA) where: Base-Base interactions energy: -430.714 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.003 local terms energy: -162.761420 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -581.637842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947912 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.001 local terms energy: -150.772282 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -595.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719380 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.000 local terms energy: -167.690517 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -577.703848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870554 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.001 local terms energy: -155.065502 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.257 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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -538.670225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.670225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.144434 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.024 local terms energy: -136.414471 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -527.806175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.806175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.386858 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -138.483 Base-Backbone interact. energy: -1.493 local terms energy: -148.446410 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -509.040159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.040159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.766607 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -146.673 Base-Backbone interact. energy: 0.104 local terms energy: -127.855008 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -502.649807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.649807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.433751 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -134.564 Base-Backbone interact. energy: 2.437 local terms energy: -129.841295 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -37.529 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -490.833576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.833576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.470321 (E_RNA) where: Base-Base interactions energy: -373.214 where: short stacking energy: -142.932 Base-Backbone interact. energy: 1.561 local terms energy: -124.817475 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -482.698126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.698126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.990965 (E_RNA) where: Base-Base interactions energy: -352.974 where: short stacking energy: -123.762 Base-Backbone interact. energy: 2.170 local terms energy: -133.187219 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -593.247270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.247270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423664 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.307 local terms energy: -152.601563 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -587.609646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969287 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.000 local terms energy: -153.356383 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -587.999099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.999099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240740 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.006 local terms energy: -158.447855 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -570.684150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351270 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.000 local terms energy: -147.783533 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -50.162 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: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -536.267425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.258782 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -141.358 Base-Backbone interact. energy: 1.712 local terms energy: -149.025725 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -506.844909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.844909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.547907 (E_RNA) where: Base-Base interactions energy: -382.372 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.079 local terms energy: -128.096412 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -515.892543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.892543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.571266 (E_RNA) where: Base-Base interactions energy: -384.563 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.622 local terms energy: -131.386175 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -489.067748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.067748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.016742 (E_RNA) where: Base-Base interactions energy: -355.809 where: short stacking energy: -134.297 Base-Backbone interact. energy: 1.663 local terms energy: -139.870614 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -496.759911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.759911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.693675 (E_RNA) where: Base-Base interactions energy: -363.036 where: short stacking energy: -131.222 Base-Backbone interact. energy: 1.502 local terms energy: -136.159658 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -495.872805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.872805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.537456 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -130.653 Base-Backbone interact. energy: 0.829 local terms energy: -125.152455 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -37.456 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: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -597.971240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.971240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.215656 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.286 local terms energy: -167.048728 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.130 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: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -595.055491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.055491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.415578 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.006 local terms energy: -162.914332 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -587.633045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799003 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.243 local terms energy: -157.718720 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -584.687447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.847100 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.002 local terms energy: -155.926457 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -532.760046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.760046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.705304 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -137.504 Base-Backbone interact. energy: 5.983 local terms energy: -142.241315 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -514.038489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.038489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.879724 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -143.342 Base-Backbone interact. energy: 1.643 local terms energy: -145.403670 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -39.029 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -518.411606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.411606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.660740 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -146.311 Base-Backbone interact. energy: -0.994 local terms energy: -127.981360 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -502.381646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.381646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.053849 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -136.269 Base-Backbone interact. energy: -2.039 local terms energy: -141.446012 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 3.672 (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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -494.605920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.605920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.117978 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -131.998 Base-Backbone interact. energy: 0.213 local terms energy: -124.143077 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -36.745 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -496.899355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.899355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.829089 (E_RNA) where: Base-Base interactions energy: -361.670 where: short stacking energy: -130.317 Base-Backbone interact. energy: 1.279 local terms energy: -137.438151 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -603.349079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.349079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.601799 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.010 local terms energy: -161.579525 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -51.849 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -595.149858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.149858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245258 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.001 local terms energy: -164.449381 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.559788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.011723 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.001 local terms energy: -163.300868 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -587.781805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298491 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.291 local terms energy: -156.203327 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -47.950 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -537.971048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.971048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.626256 (E_RNA) where: Base-Base interactions energy: -404.579 where: short stacking energy: -151.265 Base-Backbone interact. energy: 2.036 local terms energy: -137.083963 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -41.185 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: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -530.466626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.466626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300881 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -141.934 Base-Backbone interact. energy: -0.493 local terms energy: -150.667684 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -40.859 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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -496.628866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.628866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.882135 (E_RNA) where: Base-Base interactions energy: -371.743 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.072 local terms energy: -126.066590 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -501.929116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.929116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.395992 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -138.022 Base-Backbone interact. energy: 4.407 local terms energy: -125.362717 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -499.581877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.581877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.275792 (E_RNA) where: Base-Base interactions energy: -374.622 where: short stacking energy: -137.798 Base-Backbone interact. energy: 0.217 local terms energy: -126.871197 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -472.899202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.899202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.023760 (E_RNA) where: Base-Base interactions energy: -351.598 where: short stacking energy: -129.335 Base-Backbone interact. energy: -0.111 local terms energy: -124.314882 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -603.351275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651847 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.412 local terms energy: -167.414210 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -592.930138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.930138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697449 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.002 local terms energy: -158.271241 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -586.976218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.976218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349957 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.002 local terms energy: -157.402618 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -587.109531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422311 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.000 local terms energy: -155.452829 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -537.468137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.468137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.911518 (E_RNA) where: Base-Base interactions energy: -392.992 where: short stacking energy: -144.483 Base-Backbone interact. energy: -1.095 local terms energy: -143.824265 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -521.874478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.874478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.367258 (E_RNA) where: Base-Base interactions energy: -381.313 where: short stacking energy: -137.350 Base-Backbone interact. energy: -1.273 local terms energy: -142.781240 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -514.185691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.185691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.364334 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.953 local terms energy: -138.574730 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -40.499 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -487.140058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.140058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.589081 (E_RNA) where: Base-Base interactions energy: -366.583 where: short stacking energy: -133.316 Base-Backbone interact. energy: -0.242 local terms energy: -120.763718 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -475.031397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.031397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.649756 (E_RNA) where: Base-Base interactions energy: -352.491 where: short stacking energy: -132.691 Base-Backbone interact. energy: -0.897 local terms energy: -123.262214 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -35.611 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: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -474.442450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.442450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.846583 (E_RNA) where: Base-Base interactions energy: -357.286 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.054 local terms energy: -120.506520 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -35.807 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -605.975504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.975504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.068451 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.043 local terms energy: -165.980524 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.217 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: 219 Temperature: 0.950000 Total energy: -598.350970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629820 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.004 local terms energy: -163.111602 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -597.933731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060987 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.180 local terms energy: -164.848316 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -50.465 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -575.365983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.927812 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.000 local terms energy: -152.840262 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -47.425 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -532.117782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.117782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.421570 (E_RNA) where: Base-Base interactions energy: -389.041 where: short stacking energy: -145.769 Base-Backbone interact. energy: -1.819 local terms energy: -142.561017 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -521.241678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.241678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.560547 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.444 local terms energy: -130.356316 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -38.578 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -513.570569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.570569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.164314 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -135.949 Base-Backbone interact. energy: 2.603 local terms energy: -133.697088 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 1.594 (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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -500.090230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.090230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.409481 (E_RNA) where: Base-Base interactions energy: -373.389 where: short stacking energy: -142.501 Base-Backbone interact. energy: -1.426 local terms energy: -125.594506 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -496.931215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.931215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.188133 (E_RNA) where: Base-Base interactions energy: -376.068 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.457 local terms energy: -122.663026 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -485.002891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.002891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.402727 (E_RNA) where: Base-Base interactions energy: -366.079 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.592 local terms energy: -122.732295 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -601.516955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.516955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.796133 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.001 local terms energy: -164.186057 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -51.866 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: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -594.119376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.119376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383352 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.127 local terms energy: -156.970424 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -49.115 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: 220 Temperature: 1.000000 Total energy: -582.900524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.172676 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.005 local terms energy: -155.016128 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.786 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -588.536993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.536993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862353 (E_RNA) where: Base-Base interactions energy: -433.208 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.008 local terms energy: -156.407712 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -537.387134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.141908 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -146.511 Base-Backbone interact. energy: 1.291 local terms energy: -142.161058 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 1.755 (S_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: 220 Temperature: 1.150000 Total energy: -523.700638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.700638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.322930 (E_RNA) where: Base-Base interactions energy: -393.712 where: short stacking energy: -148.028 Base-Backbone interact. energy: 2.886 local terms energy: -134.496622 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 1.622 (S_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: 220 Temperature: 1.200000 Total energy: -513.047059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.600385 (E_RNA) where: Base-Base interactions energy: -377.786 where: short stacking energy: -139.330 Base-Backbone interact. energy: -1.396 local terms energy: -136.418982 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -518.977719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.977719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.929136 (E_RNA) where: Base-Base interactions energy: -393.706 where: short stacking energy: -141.668 Base-Backbone interact. energy: 1.243 local terms energy: -128.466592 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.951 (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: 220 Temperature: 1.300000 Total energy: -487.303209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.303209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.805672 (E_RNA) where: Base-Base interactions energy: -370.264 where: short stacking energy: -140.701 Base-Backbone interact. energy: 3.088 local terms energy: -121.629392 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -480.210833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.210833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.436899 (E_RNA) where: Base-Base interactions energy: -357.611 where: short stacking energy: -134.125 Base-Backbone interact. energy: -0.798 local terms energy: -127.027926 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -35.534 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: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.735086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.735086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941467 (E_RNA) where: Base-Base interactions energy: -441.732 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.001 local terms energy: -162.209191 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.028 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -586.193470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348212 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.156 local terms energy: -159.939281 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.155 (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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -584.257305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567353 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.001 local terms energy: -154.732579 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -545.609599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.609599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.090427 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -151.367 Base-Backbone interact. energy: 3.823 local terms energy: -135.022749 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -39.273 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -578.246297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.246297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393358 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.042 local terms energy: -158.987244 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -520.254339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.254339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808452 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -145.398 Base-Backbone interact. energy: 3.325 local terms energy: -141.629136 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -510.657242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.657242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.785280 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.905 local terms energy: -137.499929 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 1.128 (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: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -515.573049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.573049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.303943 (E_RNA) where: Base-Base interactions energy: -384.938 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.935 local terms energy: -130.430822 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -39.205 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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -506.360641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.360641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.407065 (E_RNA) where: Base-Base interactions energy: -377.597 where: short stacking energy: -141.855 Base-Backbone interact. energy: 0.981 local terms energy: -130.791041 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -463.821862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.821862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.010554 (E_RNA) where: Base-Base interactions energy: -349.665 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.260 local terms energy: -121.085862 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 7.189 (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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -602.330363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.330363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587829 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.001 local terms energy: -161.029652 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -600.635402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.879075 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.001 local terms energy: -165.008420 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -582.632240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.632240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819000 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.003 local terms energy: -156.622949 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.848 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: 222 Temperature: 1.050000 Total energy: -542.368560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.368560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.793000 (E_RNA) where: Base-Base interactions energy: -394.925 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.423 local terms energy: -147.445168 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -576.681048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101371 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.004 local terms energy: -147.424594 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -50.399 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: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -518.980273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.980273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.535706 (E_RNA) where: Base-Base interactions energy: -380.266 where: short stacking energy: -138.973 Base-Backbone interact. energy: -1.591 local terms energy: -138.678128 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -522.350904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371400 (E_RNA) where: Base-Base interactions energy: -378.174 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.221 local terms energy: -144.977158 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -510.174612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.174612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.020420 (E_RNA) where: Base-Base interactions energy: -379.537 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.660 local terms energy: -132.822962 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.882 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -520.454036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.042024 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -131.163 Base-Backbone interact. energy: 0.127 local terms energy: -141.385064 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -491.671977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.671977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.985332 (E_RNA) where: Base-Base interactions energy: -359.289 where: short stacking energy: -138.217 Base-Backbone interact. energy: 4.001 local terms energy: -139.697196 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -605.063659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.063659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232686 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.000 local terms energy: -173.633654 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -591.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048727 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.005 local terms energy: -159.292472 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -581.924641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313156 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.575 local terms energy: -163.542046 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -577.362095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.843156 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.006 local terms energy: -155.086069 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -535.249481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.249481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.414955 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -145.803 Base-Backbone interact. energy: 0.662 local terms energy: -135.184804 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -39.346 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -532.566499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.566499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998931 (E_RNA) where: Base-Base interactions energy: -394.081 where: short stacking energy: -149.520 Base-Backbone interact. energy: 0.310 local terms energy: -141.227916 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -497.318152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.318152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.767173 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -136.957 Base-Backbone interact. energy: 2.038 local terms energy: -139.665291 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -515.052774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.052774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.331874 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -138.397 Base-Backbone interact. energy: -0.466 local terms energy: -129.930934 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -35.311 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: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -489.041244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.041244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.081961 (E_RNA) where: Base-Base interactions energy: -370.046 where: short stacking energy: -141.975 Base-Backbone interact. energy: -1.023 local terms energy: -120.012953 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -39.079 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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -475.326477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.326477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766033 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.608 local terms energy: -109.354110 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -609.998693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.048104 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.010 local terms energy: -173.048915 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -583.347922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.347922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.522190 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.007 local terms energy: -158.155173 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -593.607909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.607909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997773 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.001 local terms energy: -162.507438 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -578.814107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.814107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.961692 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -155.901135 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -542.203555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.662422 (E_RNA) where: Base-Base interactions energy: -406.062 where: short stacking energy: -150.292 Base-Backbone interact. energy: 2.756 local terms energy: -139.356646 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -40.769 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -532.112569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.112569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.290102 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -138.917 Base-Backbone interact. energy: -0.807 local terms energy: -133.877793 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -528.715987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.715987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.025545 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -143.903 Base-Backbone interact. energy: 0.728 local terms energy: -134.329724 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -520.350915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.350915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.187019 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.961 local terms energy: -137.950675 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -474.385166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.385166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.598216 (E_RNA) where: Base-Base interactions energy: -349.555 where: short stacking energy: -137.902 Base-Backbone interact. energy: -0.783 local terms energy: -128.259774 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -480.904143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.904143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.719777 (E_RNA) where: Base-Base interactions energy: -347.025 where: short stacking energy: -132.500 Base-Backbone interact. energy: -0.894 local terms energy: -136.801500 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -612.362113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.362113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.478027 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.003 local terms energy: -169.095041 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -592.152462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.251212 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.360 local terms energy: -155.048602 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -589.930477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199087 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.001 local terms energy: -163.471368 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -579.711683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.711683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729948 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.002 local terms energy: -157.954087 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -529.862656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.862656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.709172 (E_RNA) where: Base-Base interactions energy: -399.812 where: short stacking energy: -146.138 Base-Backbone interact. energy: 0.401 local terms energy: -132.298436 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -538.288382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.288382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840197 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.270 local terms energy: -139.253101 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -523.442978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.442978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.015885 (E_RNA) where: Base-Base interactions energy: -389.288 where: short stacking energy: -136.825 Base-Backbone interact. energy: 0.137 local terms energy: -134.864998 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -39.029 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: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -521.823706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.823706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.285326 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -144.902 Base-Backbone interact. energy: 0.426 local terms energy: -137.414387 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -39.502 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -496.205909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.205909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694979 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -133.524 Base-Backbone interact. energy: -1.031 local terms energy: -135.413083 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -457.369175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.369175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.757851 (E_RNA) where: Base-Base interactions energy: -339.744 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.078 local terms energy: -122.936214 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -601.639309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.639309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.776003 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.043 local terms energy: -166.847329 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.872 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -590.550128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.889937 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.239 local terms energy: -160.824480 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -576.563378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.563378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.708295 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.006 local terms energy: -149.006525 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -569.453122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.090056 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.047 local terms energy: -144.761987 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -540.263132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.263132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788337 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -146.488 Base-Backbone interact. energy: 3.793 local terms energy: -133.448217 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -536.856461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.856461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.400040 (E_RNA) where: Base-Base interactions energy: -389.082 where: short stacking energy: -146.848 Base-Backbone interact. energy: 2.026 local terms energy: -151.344672 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -529.953981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.882486 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -147.238 Base-Backbone interact. energy: 0.066 local terms energy: -132.495047 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -517.096001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.279431 (E_RNA) where: Base-Base interactions energy: -380.785 where: short stacking energy: -139.416 Base-Backbone interact. energy: 2.579 local terms energy: -140.073301 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -500.888526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.737176 (E_RNA) where: Base-Base interactions energy: -362.088 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.893 local terms energy: -140.756563 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -487.558346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.558346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.505462 (E_RNA) where: Base-Base interactions energy: -366.394 where: short stacking energy: -124.066 Base-Backbone interact. energy: 2.195 local terms energy: -126.306783 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 2.947 (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: 227 Temperature: 0.900000 Total energy: -595.554114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.554114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861889 (E_RNA) where: Base-Base interactions energy: -429.485 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.001 local terms energy: -166.375967 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -49.438 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -593.432475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.856033 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.025 local terms energy: -162.862592 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -595.267804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.267804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440772 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.001 local terms energy: -163.937661 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.795 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: 227 Temperature: 1.050000 Total energy: -582.737119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908472 (E_RNA) where: Base-Base interactions energy: -434.406 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.123 local terms energy: -148.378728 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -546.510447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.561959 (E_RNA) where: Base-Base interactions energy: -398.937 where: short stacking energy: -142.872 Base-Backbone interact. energy: 0.370 local terms energy: -147.994766 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -41.057 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -522.701875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.701875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.847264 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.424 local terms energy: -134.976091 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -505.352852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.352852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.606749 (E_RNA) where: Base-Base interactions energy: -377.813 where: short stacking energy: -137.283 Base-Backbone interact. energy: 1.409 local terms energy: -131.203260 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 2.254 (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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -494.059587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.059587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.175131 (E_RNA) where: Base-Base interactions energy: -353.174 where: short stacking energy: -126.347 Base-Backbone interact. energy: -1.603 local terms energy: -140.398079 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -499.306468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.306468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.558266 (E_RNA) where: Base-Base interactions energy: -366.393 where: short stacking energy: -135.558 Base-Backbone interact. energy: -0.888 local terms energy: -134.277456 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 2.252 (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: 227 Temperature: 1.350000 Total energy: -490.227293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.227293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.383899 (E_RNA) where: Base-Base interactions energy: -366.691 where: short stacking energy: -134.749 Base-Backbone interact. energy: -1.915 local terms energy: -124.778736 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -39.440 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -599.326229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.646972 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.001 local terms energy: -162.285012 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.253 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -591.911509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.331136 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.002 local terms energy: -163.282158 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -579.988035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.073014 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.005 local terms energy: -160.118026 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -559.299085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.299085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.395765 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.001 local terms energy: -143.120417 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -545.070403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.070403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.994222 (E_RNA) where: Base-Base interactions energy: -403.015 where: short stacking energy: -145.088 Base-Backbone interact. energy: 0.944 local terms energy: -143.922448 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -41.528 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -520.769828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.769828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545495 (E_RNA) where: Base-Base interactions energy: -382.183 where: short stacking energy: -138.228 Base-Backbone interact. energy: 1.498 local terms energy: -141.860416 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 1.776 (S_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: 228 Temperature: 1.200000 Total energy: -500.505587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.505587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.613880 (E_RNA) where: Base-Base interactions energy: -358.988 where: short stacking energy: -131.073 Base-Backbone interact. energy: 1.051 local terms energy: -144.676986 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -37.509 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -505.130660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.130660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.491133 (E_RNA) where: Base-Base interactions energy: -380.841 where: short stacking energy: -141.512 Base-Backbone interact. energy: 0.639 local terms energy: -132.288548 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -478.952490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.952490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.303593 (E_RNA) where: Base-Base interactions energy: -363.919 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.452 local terms energy: -115.933196 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -35.440 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: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -493.022947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.022947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.754811 (E_RNA) where: Base-Base interactions energy: -363.832 where: short stacking energy: -136.793 Base-Backbone interact. energy: 0.416 local terms energy: -130.338787 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -592.582472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.582472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.744114 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.077 local terms energy: -170.950726 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -593.392201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.677771 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.006 local terms energy: -156.153063 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -587.689591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.689591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928999 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.044 local terms energy: -166.496845 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -48.903 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -559.790486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.790486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.418378 (E_RNA) where: Base-Base interactions energy: -411.126 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.213 local terms energy: -149.079427 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -45.662 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -540.934469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.934469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.292677 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.874 local terms energy: -131.173952 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -535.540489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.540489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.184319 (E_RNA) where: Base-Base interactions energy: -400.744 where: short stacking energy: -147.670 Base-Backbone interact. energy: 0.848 local terms energy: -137.288770 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -515.179962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.179962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.362148 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.960 local terms energy: -133.342482 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -41.109 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -506.316218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.316218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539562 (E_RNA) where: Base-Base interactions energy: -369.976 where: short stacking energy: -142.632 Base-Backbone interact. energy: 1.057 local terms energy: -138.620885 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -39.948 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: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -496.539043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.539043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.037515 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -141.011 Base-Backbone interact. energy: 0.615 local terms energy: -126.617220 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -35.328 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -477.642609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.642609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.894866 (E_RNA) where: Base-Base interactions energy: -361.567 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.416 local terms energy: -117.912203 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -600.902129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125084 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -161.766614 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -601.643548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688137 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.001 local terms energy: -163.220303 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -580.099878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481295 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.043 local terms energy: -142.982361 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -49.753 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -571.921826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.921826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094303 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -159.575 Base-Backbone interact. energy: 0.283 local terms energy: -146.411767 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -541.935908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747658 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -152.215 Base-Backbone interact. energy: 1.293 local terms energy: -145.293688 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -43.718 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -529.011017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.011017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.085149 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.258 local terms energy: -127.575577 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -37.798 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -513.432697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.432697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.296352 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -139.801 Base-Backbone interact. energy: 0.844 local terms energy: -138.061936 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -38.380 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: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -499.366670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.366670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.900610 (E_RNA) where: Base-Base interactions energy: -369.679 where: short stacking energy: -135.599 Base-Backbone interact. energy: 0.387 local terms energy: -131.609253 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -37.338 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -496.674851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.674851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.000039 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -141.021 Base-Backbone interact. energy: 0.306 local terms energy: -123.217002 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -513.259934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.259934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.229673 (E_RNA) where: Base-Base interactions energy: -385.913 where: short stacking energy: -145.967 Base-Backbone interact. energy: 1.294 local terms energy: -134.610935 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -602.518372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.518372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.822358 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.827 local terms energy: -172.656410 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -596.856920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.856920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.978092 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.001 local terms energy: -160.125618 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -584.571403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.738916 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -161.499 Base-Backbone interact. energy: 0.335 local terms energy: -158.169104 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.956 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -556.464225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.464225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.821961 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -155.854 Base-Backbone interact. energy: 0.785 local terms energy: -145.660861 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -547.395057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.395057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.696659 (E_RNA) where: Base-Base interactions energy: -409.500 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.466 local terms energy: -137.730984 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -524.706329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.706329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.643893 (E_RNA) where: Base-Base interactions energy: -375.871 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.655 local terms energy: -152.117596 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 3.938 (S_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: 231 Temperature: 1.200000 Total energy: -533.465508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.465508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.663447 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.262 local terms energy: -145.537013 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -41.469 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -519.493834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.493834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.541374 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -140.086 Base-Backbone interact. energy: 1.001 local terms energy: -135.403207 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 1.048 (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: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -487.828210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.828210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.100071 (E_RNA) where: Base-Base interactions energy: -356.420 where: short stacking energy: -128.198 Base-Backbone interact. energy: 1.059 local terms energy: -133.738404 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 1.272 (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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -491.082702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.082702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.917837 (E_RNA) where: Base-Base interactions energy: -379.113 where: short stacking energy: -137.669 Base-Backbone interact. energy: 1.056 local terms energy: -117.860878 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -604.403479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.517601 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.000 local terms energy: -162.969577 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -599.122052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.369549 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.001 local terms energy: -172.268455 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -596.528397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691397 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.299 local terms energy: -160.968093 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -572.338761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.338761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630404 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.001 local terms energy: -153.675528 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -534.620814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.620814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.766082 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.729 local terms energy: -143.251972 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -529.914019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.914019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.642682 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -141.777 Base-Backbone interact. energy: 7.261 local terms energy: -146.339199 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -41.973 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -525.381433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.381433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.718456 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -137.395 Base-Backbone interact. energy: 1.862 local terms energy: -130.441035 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -517.850479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.850479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.755766 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -138.445 Base-Backbone interact. energy: -1.138 local terms energy: -141.682936 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -486.343491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.343491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.185101 (E_RNA) where: Base-Base interactions energy: -362.796 where: short stacking energy: -131.451 Base-Backbone interact. energy: 0.612 local terms energy: -126.000504 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -38.067 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: 232 Temperature: 1.350000 Total energy: -486.126617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.126617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.364646 (E_RNA) where: Base-Base interactions energy: -364.545 where: short stacking energy: -134.356 Base-Backbone interact. energy: 1.343 local terms energy: -124.162272 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -35.787 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: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -600.732482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891061 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.003 local terms energy: -171.778280 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -603.844220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.844220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.893661 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -169.836702 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -582.616096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.616096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247198 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.000 local terms energy: -167.904172 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.019 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -540.023753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.023753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.409744 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.201 local terms energy: -141.962046 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -37.957 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: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -564.124925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251468 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.290 local terms energy: -149.446145 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -506.349488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.349488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623369 (E_RNA) where: Base-Base interactions energy: -382.523 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.992 local terms energy: -125.109149 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -37.116 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: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -514.618560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.618560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.736826 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -139.827 Base-Backbone interact. energy: -1.096 local terms energy: -139.284038 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -38.723 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: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -498.263821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.263821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.043991 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -134.475 Base-Backbone interact. energy: 0.126 local terms energy: -132.868180 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -36.983 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -485.441778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.441778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.408598 (E_RNA) where: Base-Base interactions energy: -360.216 where: short stacking energy: -126.770 Base-Backbone interact. energy: -1.516 local terms energy: -125.676838 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -37.814 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -482.349363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.349363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.476735 (E_RNA) where: Base-Base interactions energy: -362.889 where: short stacking energy: -128.484 Base-Backbone interact. energy: -0.007 local terms energy: -122.580119 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 3.127 (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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -604.508390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.508390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.710281 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.000 local terms energy: -161.528174 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -591.089951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.089951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383721 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.315 local terms energy: -162.864183 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -582.779386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.779386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258495 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -159.860 Base-Backbone interact. energy: 0.456 local terms energy: -158.052451 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -537.566544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.566544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.145807 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.051 local terms energy: -137.126463 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -561.370190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.370190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.054888 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.004 local terms energy: -151.531048 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -531.494742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.494742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.855496 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.586 local terms energy: -141.939192 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 3.361 (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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -533.050668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.050668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.394963 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -140.271 Base-Backbone interact. energy: 0.590 local terms energy: -132.957697 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -496.336150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.336150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.979806 (E_RNA) where: Base-Base interactions energy: -366.659 where: short stacking energy: -139.157 Base-Backbone interact. energy: 0.033 local terms energy: -133.353769 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. 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: -511.263390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.263390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150641 (E_RNA) where: Base-Base interactions energy: -386.059 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.481 local terms energy: -125.610394 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -36.893 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -467.521432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.521432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.652160 (E_RNA) where: Base-Base interactions energy: -351.667 where: short stacking energy: -127.090 Base-Backbone interact. energy: -1.120 local terms energy: -117.015698 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -607.195727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312237 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.003 local terms energy: -165.766593 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -599.957373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.957373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321735 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.158 local terms energy: -165.087301 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -593.119142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265201 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.000 local terms energy: -165.633617 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -555.406494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803391 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.420 local terms energy: -144.776564 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -543.470327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.834065 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -152.694 Base-Backbone interact. energy: 0.115 local terms energy: -130.054638 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -38.105 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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -523.597581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.597581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.274199 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -143.647 Base-Backbone interact. energy: 0.326 local terms energy: -135.043907 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -519.389249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.389249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.345229 (E_RNA) where: Base-Base interactions energy: -384.056 where: short stacking energy: -142.765 Base-Backbone interact. energy: -0.192 local terms energy: -137.097066 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -40.123 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: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -515.653654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.653654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.710357 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -138.773 Base-Backbone interact. energy: 1.071 local terms energy: -134.085757 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -480.554906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.554906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.911898 (E_RNA) where: Base-Base interactions energy: -362.105 where: short stacking energy: -123.849 Base-Backbone interact. energy: 0.352 local terms energy: -119.159624 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -478.490342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.490342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.438350 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -138.278 Base-Backbone interact. energy: -1.388 local terms energy: -113.407379 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -603.225457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.225457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375397 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.002 local terms energy: -170.241844 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -595.370722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.370722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.709427 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.001 local terms energy: -162.596043 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -595.235376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.235376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.431974 (E_RNA) where: Base-Base interactions energy: -432.357 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.001 local terms energy: -163.074106 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -555.408506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.751865 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.109 local terms energy: -147.236557 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -549.051195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.051195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.375013 (E_RNA) where: Base-Base interactions energy: -391.795 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.301 local terms energy: -158.278470 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -522.354610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.239961 (E_RNA) where: Base-Base interactions energy: -392.416 where: short stacking energy: -141.771 Base-Backbone interact. energy: 2.082 local terms energy: -132.905626 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -533.615852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.615852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.420899 (E_RNA) where: Base-Base interactions energy: -398.645 where: short stacking energy: -142.654 Base-Backbone interact. energy: 1.300 local terms energy: -137.076136 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -39.058 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: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -510.875471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.572185 (E_RNA) where: Base-Base interactions energy: -362.880 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.219 local terms energy: -148.473281 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -491.208429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.208429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.302530 (E_RNA) where: Base-Base interactions energy: -367.813 where: short stacking energy: -131.353 Base-Backbone interact. energy: -0.420 local terms energy: -125.069605 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -490.540534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.540534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.977421 (E_RNA) where: Base-Base interactions energy: -360.221 where: short stacking energy: -127.685 Base-Backbone interact. energy: 4.164 local terms energy: -135.920570 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -604.142642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203568 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.124 local terms energy: -167.704237 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -593.686024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824030 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.054 local terms energy: -161.787188 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.033 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -591.662135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959409 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.157 local terms energy: -161.635453 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.772 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: 237 Temperature: 1.050000 Total energy: -546.545660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.545660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.765239 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -139.118 Base-Backbone interact. energy: -0.268 local terms energy: -153.233607 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -40.722 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -564.258464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.642129 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.030 local terms energy: -156.648474 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -532.185826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.185826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.929425 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.790 local terms energy: -133.266311 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -36.026 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -520.728099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.728099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.684171 (E_RNA) where: Base-Base interactions energy: -394.117 where: short stacking energy: -143.931 Base-Backbone interact. energy: 5.426 local terms energy: -132.993541 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -34.432 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -500.077019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.880731 (E_RNA) where: Base-Base interactions energy: -382.986 where: short stacking energy: -141.983 Base-Backbone interact. energy: 6.814 local terms energy: -126.708448 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -493.530258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.530258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944911 (E_RNA) where: Base-Base interactions energy: -365.752 where: short stacking energy: -139.190 Base-Backbone interact. energy: 0.296 local terms energy: -129.488315 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -470.264348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.264348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.152747 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -137.977 Base-Backbone interact. energy: -0.510 local terms energy: -107.447656 where: bonds (distance) C4'-P energy: -7.605 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 3.888 (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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -602.038819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.038819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.208253 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.000 local terms energy: -163.347502 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -50.722 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -599.219523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.219523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.427632 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.002 local terms energy: -165.798289 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -546.807164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.807164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.279574 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.235 local terms energy: -144.517236 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -39.704 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -577.176663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.176663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.367610 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.001 local terms energy: -156.138035 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -566.370057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.370057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.669951 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -159.571 Base-Backbone interact. energy: 0.364 local terms energy: -147.831625 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -528.871305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.871305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.237347 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.557 local terms energy: -137.008149 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -508.060763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.060763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.425817 (E_RNA) where: Base-Base interactions energy: -368.292 where: short stacking energy: -137.295 Base-Backbone interact. energy: -0.411 local terms energy: -145.723076 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -517.601472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.621623 (E_RNA) where: Base-Base interactions energy: -391.107 where: short stacking energy: -144.764 Base-Backbone interact. energy: 2.842 local terms energy: -131.357110 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -481.207427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.207427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.357260 (E_RNA) where: Base-Base interactions energy: -349.129 where: short stacking energy: -128.573 Base-Backbone interact. energy: 1.877 local terms energy: -136.105648 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -488.359329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.413503 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.688 local terms energy: -122.558906 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -36.680 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -600.209369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.209369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370371 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.001 local terms energy: -162.096609 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.981 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: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -590.794789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.794789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.937372 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.041 local terms energy: -165.751406 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -550.737567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.737567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.305063 (E_RNA) where: Base-Base interactions energy: -407.734 where: short stacking energy: -143.337 Base-Backbone interact. energy: 1.872 local terms energy: -145.443116 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -40.355 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -580.685409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.404021 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.044 local terms energy: -156.759260 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.719 (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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -573.058674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.058674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182631 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.002 local terms energy: -154.732577 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -535.474192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.474192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.088417 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -145.870 Base-Backbone interact. energy: 2.478 local terms energy: -139.656136 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -509.714507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.714507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.581147 (E_RNA) where: Base-Base interactions energy: -373.250 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.673 local terms energy: -137.658211 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -37.346 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -512.863966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.863966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.265437 (E_RNA) where: Base-Base interactions energy: -379.397 where: short stacking energy: -136.970 Base-Backbone interact. energy: -0.469 local terms energy: -135.399308 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -39.641 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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -505.881101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.881101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.871453 (E_RNA) where: Base-Base interactions energy: -383.543 where: short stacking energy: -138.708 Base-Backbone interact. energy: 2.011 local terms energy: -125.339778 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -455.216358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.216358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.758528 (E_RNA) where: Base-Base interactions energy: -344.562 where: short stacking energy: -129.026 Base-Backbone interact. energy: -0.821 local terms energy: -112.376402 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -33.945 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -598.240288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.240288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.622786 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.006 local terms energy: -164.916270 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.210599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.210599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.317494 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.000 local terms energy: -164.074636 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -584.065263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.065263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.159395 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.007 local terms energy: -156.608102 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -554.088391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.088391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233450 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -149.725 Base-Backbone interact. energy: 0.775 local terms energy: -145.553525 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -576.640774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.378214 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.157 local terms energy: -153.298322 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -48.652 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -533.791105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.791105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.981859 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -139.051 Base-Backbone interact. energy: -0.327 local terms energy: -144.847603 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -528.978206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.978206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.343367 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -139.906 Base-Backbone interact. energy: -1.425 local terms energy: -149.923508 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -494.280763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.280763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.710000 (E_RNA) where: Base-Base interactions energy: -370.362 where: short stacking energy: -138.945 Base-Backbone interact. energy: -0.115 local terms energy: -129.233154 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -485.440639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.440639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.393745 (E_RNA) where: Base-Base interactions energy: -367.007 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.680 local terms energy: -122.706129 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -469.020714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.020714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.551890 (E_RNA) where: Base-Base interactions energy: -360.035 where: short stacking energy: -119.823 Base-Backbone interact. energy: -0.188 local terms energy: -109.329314 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -30.756 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -597.931336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.280411 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.004 local terms energy: -166.842679 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.000 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -592.350464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.350464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366206 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.001 local terms energy: -163.967277 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -588.247030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274921 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.001 local terms energy: -153.814579 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.028 (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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -579.436815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.436815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486998 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.001 local terms energy: -149.242609 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -542.949010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.949010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.892702 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -148.845 Base-Backbone interact. energy: 2.972 local terms energy: -137.595369 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -43.200 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: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -543.449696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.449696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.925322 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.679 local terms energy: -148.089469 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -494.485363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.485363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.375941 (E_RNA) where: Base-Base interactions energy: -363.352 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.363 local terms energy: -133.661280 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 2.891 (S_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: -498.123510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.123510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.930823 (E_RNA) where: Base-Base interactions energy: -376.113 where: short stacking energy: -139.480 Base-Backbone interact. energy: -0.598 local terms energy: -123.220219 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -34.385 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -485.425310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.530102 (E_RNA) where: Base-Base interactions energy: -369.869 where: short stacking energy: -132.363 Base-Backbone interact. energy: -0.300 local terms energy: -118.360665 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -32.751 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -476.670308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.670308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.146977 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -131.544 Base-Backbone interact. energy: 0.438 local terms energy: -126.676442 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -597.421432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.421432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.847607 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.000 local terms energy: -168.079699 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -591.830453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277510 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.011 local terms energy: -162.342335 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -583.186375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344575 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.000 local terms energy: -153.648829 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -577.416518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.416518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.747407 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.001 local terms energy: -161.202881 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -548.027642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.027642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.901892 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.426 local terms energy: -151.874859 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -537.875718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.875718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.747713 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -149.445 Base-Backbone interact. energy: -1.918 local terms energy: -135.202728 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -39.016 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: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -484.022477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.022477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.618600 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -131.592 Base-Backbone interact. energy: 0.166 local terms energy: -129.090743 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -499.737798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.737798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.119628 (E_RNA) where: Base-Base interactions energy: -362.858 where: short stacking energy: -129.884 Base-Backbone interact. energy: -0.622 local terms energy: -137.639078 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -40.443 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -473.819684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.819684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.569910 (E_RNA) where: Base-Base interactions energy: -354.664 where: short stacking energy: -119.521 Base-Backbone interact. energy: 0.707 local terms energy: -122.612952 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -478.318901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.318901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.847220 (E_RNA) where: Base-Base interactions energy: -365.393 where: short stacking energy: -133.490 Base-Backbone interact. energy: 0.105 local terms energy: -115.558791 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -604.483537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.483537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594946 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.002 local terms energy: -164.850488 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.961 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -594.665557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.665557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058043 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.395619 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -586.630018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.630018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947816 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.004 local terms energy: -157.282512 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.438 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -577.483607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.934036 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.122 local terms energy: -148.889523 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -538.377696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.377696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.184249 (E_RNA) where: Base-Base interactions energy: -390.676 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.435 local terms energy: -149.073993 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -40.037 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -508.871045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.871045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.574279 (E_RNA) where: Base-Base interactions energy: -376.320 where: short stacking energy: -142.703 Base-Backbone interact. energy: 2.362 local terms energy: -136.887563 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -526.214778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.214778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.603022 (E_RNA) where: Base-Base interactions energy: -390.178 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.964 local terms energy: -137.461392 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -506.841189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.841189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.896841 (E_RNA) where: Base-Base interactions energy: -378.649 where: short stacking energy: -136.632 Base-Backbone interact. energy: 1.959 local terms energy: -134.206981 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -470.591347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.591347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.795699 (E_RNA) where: Base-Base interactions energy: -349.457 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.131 local terms energy: -122.207504 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -37.040 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -469.079832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.079832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.731896 (E_RNA) where: Base-Base interactions energy: -350.537 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.378 local terms energy: -122.290123 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.575773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.575773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.604353 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.002 local terms energy: -167.027157 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -596.634038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308664 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.003 local terms energy: -163.914348 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -582.915634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714515 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.591 local terms energy: -167.367560 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.128 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -583.074704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.172831 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.000 local terms energy: -148.807629 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -534.684618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.684618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.912980 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -146.279 Base-Backbone interact. energy: -1.060 local terms energy: -133.988760 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -531.022985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.022985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.660084 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -135.829 Base-Backbone interact. energy: 0.222 local terms energy: -146.899519 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -501.588802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.588802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.893424 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -133.772 Base-Backbone interact. energy: 0.068 local terms energy: -127.662908 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -39.887 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -521.020870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.020870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.905316 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.261 local terms energy: -135.657798 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -503.427631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.427631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.413617 (E_RNA) where: Base-Base interactions energy: -365.898 where: short stacking energy: -135.785 Base-Backbone interact. energy: -0.198 local terms energy: -140.317896 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 2.986 (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: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -462.490278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.490278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.052474 (E_RNA) where: Base-Base interactions energy: -352.578 where: short stacking energy: -121.130 Base-Backbone interact. energy: 3.354 local terms energy: -117.828047 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -601.793363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.991224 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.156 local terms energy: -164.600290 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.471 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: 245 Temperature: 0.950000 Total energy: -591.002019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335712 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.041 local terms energy: -159.631975 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -48.310 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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -592.940464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170438 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.181 local terms energy: -157.326237 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -51.230 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -589.726525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.726525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145310 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -163.899 Base-Backbone interact. energy: 0.954 local terms energy: -162.511064 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -47.469 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: 245 Temperature: 1.100000 Total energy: -537.546737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.546737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.124842 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.045 local terms energy: -148.552265 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -42.997 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -514.252136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.252136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.359102 (E_RNA) where: Base-Base interactions energy: -380.550 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.347 local terms energy: -134.461963 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -493.492071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.492071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543573 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -142.935 Base-Backbone interact. energy: -0.701 local terms energy: -117.638635 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 7.052 (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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -502.582789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.582789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.285005 (E_RNA) where: Base-Base interactions energy: -381.353 where: short stacking energy: -138.571 Base-Backbone interact. energy: 4.169 local terms energy: -126.100389 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -477.923536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.923536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.724909 (E_RNA) where: Base-Base interactions energy: -364.279 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.377 local terms energy: -114.069442 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -462.426036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.426036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.840812 (E_RNA) where: Base-Base interactions energy: -333.716 where: short stacking energy: -128.813 Base-Backbone interact. energy: 0.598 local terms energy: -132.722228 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -32.084 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -598.263781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.493485 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.000 local terms energy: -159.853861 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -599.686067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.686067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.798135 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.051 local terms energy: -168.245689 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -599.953432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272456 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.041 local terms energy: -167.255948 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -589.198514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.198514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486685 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.002 local terms energy: -157.026941 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -539.430754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.430754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.018025 (E_RNA) where: Base-Base interactions energy: -402.862 where: short stacking energy: -147.177 Base-Backbone interact. energy: 1.014 local terms energy: -139.169948 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -39.897 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -528.447318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.447318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394954 (E_RNA) where: Base-Base interactions energy: -380.181 where: short stacking energy: -134.189 Base-Backbone interact. energy: 0.100 local terms energy: -149.313407 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -490.627601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.627601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.296806 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -131.172 Base-Backbone interact. energy: -0.495 local terms energy: -117.503055 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -494.529383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.529383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.152890 (E_RNA) where: Base-Base interactions energy: -355.610 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.221 local terms energy: -141.322375 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -481.007957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.007957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.340846 (E_RNA) where: Base-Base interactions energy: -352.085 where: short stacking energy: -129.147 Base-Backbone interact. energy: -2.447 local terms energy: -129.808990 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -461.805236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.805236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.300628 (E_RNA) where: Base-Base interactions energy: -349.009 where: short stacking energy: -127.356 Base-Backbone interact. energy: 0.853 local terms energy: -116.145234 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -599.621698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.621698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693907 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.001 local terms energy: -165.158114 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -599.152633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.152633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410370 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.577 local terms energy: -164.250333 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -588.381983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.381983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647372 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.123 local terms energy: -160.560855 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -49.628 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: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -579.709813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.792780 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.240 local terms energy: -159.749336 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -51.506 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -539.248447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.659594 (E_RNA) where: Base-Base interactions energy: -402.055 where: short stacking energy: -143.782 Base-Backbone interact. energy: -1.352 local terms energy: -136.253425 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -532.533707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.533707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.905956 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -142.805 Base-Backbone interact. energy: -1.526 local terms energy: -131.722480 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -519.037150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.624534 (E_RNA) where: Base-Base interactions energy: -390.831 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.265 local terms energy: -130.009077 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -510.896972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.896972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.553636 (E_RNA) where: Base-Base interactions energy: -393.605 where: short stacking energy: -134.870 Base-Backbone interact. energy: 2.957 local terms energy: -120.905291 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -489.535314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.535314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.092554 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -129.786 Base-Backbone interact. energy: 0.657 local terms energy: -120.638187 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -462.387437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.387437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.554407 (E_RNA) where: Base-Base interactions energy: -345.350 where: short stacking energy: -128.356 Base-Backbone interact. energy: 2.136 local terms energy: -127.340877 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -606.871157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.871157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.991721 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.000 local terms energy: -169.088367 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -595.727809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.727809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.314384 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.004 local terms energy: -167.464519 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.970 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -592.486475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.806191 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.001 local terms energy: -167.044555 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.719 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -588.716107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270617 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.000 local terms energy: -162.404156 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -533.727569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.727569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.228236 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.918 local terms energy: -130.016134 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -525.909897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.909897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.779093 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -144.486 Base-Backbone interact. energy: -1.326 local terms energy: -136.308638 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -39.874 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -523.187976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.187976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.236095 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.808 local terms energy: -135.770515 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -40.401 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: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -496.860252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.860252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.362033 (E_RNA) where: Base-Base interactions energy: -376.903 where: short stacking energy: -139.133 Base-Backbone interact. energy: 0.928 local terms energy: -121.386920 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -486.560643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.560643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.423042 (E_RNA) where: Base-Base interactions energy: -361.766 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.513 local terms energy: -125.144334 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.502 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -501.187713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.187713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.202288 (E_RNA) where: Base-Base interactions energy: -384.883 where: short stacking energy: -149.760 Base-Backbone interact. energy: 2.122 local terms energy: -121.441872 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -605.476327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.592691 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.001 local terms energy: -165.188386 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.116 (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: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -601.989913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.989913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120424 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.005 local terms energy: -170.648200 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -587.282495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.551691 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.001 local terms energy: -163.004287 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -581.498501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.498501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652517 (E_RNA) where: Base-Base interactions energy: -432.439 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.004 local terms energy: -149.209073 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -540.404043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.404043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114783 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.967 local terms energy: -146.282124 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -530.002160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.002160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.807635 (E_RNA) where: Base-Base interactions energy: -395.002 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.435 local terms energy: -135.370640 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -37.865 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -510.045285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.045285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.888610 (E_RNA) where: Base-Base interactions energy: -371.385 where: short stacking energy: -139.741 Base-Backbone interact. energy: 2.793 local terms energy: -143.296589 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -485.098249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.098249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.208412 (E_RNA) where: Base-Base interactions energy: -359.077 where: short stacking energy: -124.881 Base-Backbone interact. energy: -0.461 local terms energy: -127.669858 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -483.757278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.757278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323924 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -128.339 Base-Backbone interact. energy: 0.576 local terms energy: -134.785855 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -33.748 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -490.046994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.046994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.523080 (E_RNA) where: Base-Base interactions energy: -377.920 where: short stacking energy: -133.369 Base-Backbone interact. energy: 2.909 local terms energy: -115.512171 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -603.529496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.529496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.620256 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.122 local terms energy: -166.708147 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -49.714 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -600.850502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.850502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395061 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.238 local terms energy: -172.276827 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -583.411638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.523473 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.001 local terms energy: -155.766430 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -579.176670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.176670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.416358 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.163 local terms energy: -157.782969 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -541.861066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.861066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.340890 (E_RNA) where: Base-Base interactions energy: -409.985 where: short stacking energy: -146.791 Base-Backbone interact. energy: 1.715 local terms energy: -134.071119 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -524.591689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.591689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.058101 (E_RNA) where: Base-Base interactions energy: -384.481 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.264 local terms energy: -143.313094 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -498.083405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.083405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.644019 (E_RNA) where: Base-Base interactions energy: -372.178 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.887 local terms energy: -127.578859 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -502.418907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.418907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.030768 (E_RNA) where: Base-Base interactions energy: -371.173 where: short stacking energy: -133.851 Base-Backbone interact. energy: 1.330 local terms energy: -136.188536 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -496.570984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.570984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.695980 (E_RNA) where: Base-Base interactions energy: -362.653 where: short stacking energy: -131.223 Base-Backbone interact. energy: -0.117 local terms energy: -137.925991 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -498.123329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.123329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.763726 (E_RNA) where: Base-Base interactions energy: -380.002 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.931 local terms energy: -122.831224 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -602.333036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.333036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.481458 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.279 local terms energy: -164.749504 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.650 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.325137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.325137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.561419 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.003 local terms energy: -158.410775 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -587.307195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.307195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.958367 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.042 local terms energy: -156.497194 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -587.695386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.695386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866793 (E_RNA) where: Base-Base interactions energy: -430.825 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.000 local terms energy: -157.041663 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -536.114791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.114791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962158 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -143.894 Base-Backbone interact. energy: 0.561 local terms energy: -147.899480 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -41.142 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: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -519.238102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.238102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.138449 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -133.858 Base-Backbone interact. energy: -0.853 local terms energy: -148.930726 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -504.420415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.420415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.062023 (E_RNA) where: Base-Base interactions energy: -371.111 where: short stacking energy: -132.769 Base-Backbone interact. energy: -1.744 local terms energy: -132.206485 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -37.482 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: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -499.559356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.559356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.181524 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -134.483 Base-Backbone interact. energy: -0.598 local terms energy: -127.259024 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -481.877541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.877541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.247435 (E_RNA) where: Base-Base interactions energy: -356.058 where: short stacking energy: -127.077 Base-Backbone interact. energy: 0.299 local terms energy: -127.488217 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -519.347099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.347099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.894905 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -139.717 Base-Backbone interact. energy: 1.513 local terms energy: -154.501230 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -41.387 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -602.636773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.636773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.771502 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.123 local terms energy: -171.146760 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -51.395 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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -594.329537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554674 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.000 local terms energy: -161.010704 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -591.520548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.031661 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.001 local terms energy: -155.501417 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -582.942465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.942465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615562 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.042 local terms energy: -154.011277 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.976 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -547.556785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.556785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.404526 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -150.733 Base-Backbone interact. energy: -1.524 local terms energy: -146.017000 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 1.848 (S_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: 252 Temperature: 1.150000 Total energy: -542.645138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.645138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.877926 (E_RNA) where: Base-Base interactions energy: -398.506 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.149 local terms energy: -144.222261 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -523.726487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.593551 (E_RNA) where: Base-Base interactions energy: -392.334 where: short stacking energy: -144.298 Base-Backbone interact. energy: 2.196 local terms energy: -135.455959 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -41.887 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -486.533864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.533864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.672358 (E_RNA) where: Base-Base interactions energy: -355.350 where: short stacking energy: -131.274 Base-Backbone interact. energy: -2.642 local terms energy: -131.681319 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -494.229960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.229960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.081979 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -128.933 Base-Backbone interact. energy: -0.131 local terms energy: -129.162398 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -509.422303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.422303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.996816 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -136.209 Base-Backbone interact. energy: 0.849 local terms energy: -128.029319 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -599.555262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.881107 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.280 local terms energy: -160.900779 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -49.498 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -594.159590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.361747 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.000 local terms energy: -166.164222 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -598.076761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.365472 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.001 local terms energy: -167.311517 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -586.508552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003614 (E_RNA) where: Base-Base interactions energy: -426.917 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.123 local terms energy: -159.964274 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -538.750570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.750570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.975516 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.562 local terms energy: -142.695213 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -41.357 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -530.098850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.098850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.615801 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -142.680 Base-Backbone interact. energy: 0.513 local terms energy: -140.403583 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -518.024804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.024804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.863869 (E_RNA) where: Base-Base interactions energy: -390.847 where: short stacking energy: -140.141 Base-Backbone interact. energy: -0.312 local terms energy: -128.704636 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -505.980531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.980531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.418041 (E_RNA) where: Base-Base interactions energy: -374.426 where: short stacking energy: -129.371 Base-Backbone interact. energy: -0.106 local terms energy: -131.886183 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -497.203632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.203632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.687679 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -137.645 Base-Backbone interact. energy: 9.119 local terms energy: -133.165567 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -35.130 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: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -487.585348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.585348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.543255 (E_RNA) where: Base-Base interactions energy: -359.261 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.384 local terms energy: -128.897568 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -36.579 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: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -605.290224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.290224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376964 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.011 local terms energy: -170.167088 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -604.124207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205995 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.007 local terms energy: -170.029545 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -579.347946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522205 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.001 local terms energy: -153.058980 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.292 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: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -572.903224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399252 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.001 local terms energy: -154.413150 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -537.378297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.378297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928026 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.562 local terms energy: -144.194615 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -40.283 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -529.652768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.652768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.149886 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -143.224 Base-Backbone interact. energy: -1.200 local terms energy: -130.176346 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -530.457363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.457363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.819708 (E_RNA) where: Base-Base interactions energy: -383.364 where: short stacking energy: -133.343 Base-Backbone interact. energy: -0.268 local terms energy: -147.188087 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -516.144822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.144822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.053344 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.147 local terms energy: -122.106539 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -36.760 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: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -490.887503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.887503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722030 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -138.055 Base-Backbone interact. energy: 0.950 local terms energy: -115.956101 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -489.993778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.993778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.844501 (E_RNA) where: Base-Base interactions energy: -365.274 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.023 local terms energy: -126.547327 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -599.526550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.682459 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.001 local terms energy: -164.873263 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -592.364113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.364113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.858554 (E_RNA) where: Base-Base interactions energy: -432.943 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.002 local terms energy: -159.913586 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -576.336072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707053 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.001 local terms energy: -156.809756 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -575.402098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.402098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.769400 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -162.463 Base-Backbone interact. energy: 0.167 local terms energy: -155.249925 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -539.070865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.070865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.747021 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.715 local terms energy: -150.923151 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 1.676 (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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -533.000241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.000241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.794337 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.363 local terms energy: -133.378302 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -522.012015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.012015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.497599 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.219 local terms energy: -140.661858 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -41.278 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: 255 Temperature: 1.250000 Total energy: -519.880174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.464626 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -155.114 Base-Backbone interact. energy: 3.244 local terms energy: -117.359642 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -521.119667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.119667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.646590 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -143.132 Base-Backbone interact. energy: -1.424 local terms energy: -138.400938 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -481.418220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.418220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.071818 (E_RNA) where: Base-Base interactions energy: -355.173 where: short stacking energy: -129.639 Base-Backbone interact. energy: -0.524 local terms energy: -134.374930 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -603.751035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.751035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.204076 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.003 local terms energy: -164.714609 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -601.066193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217278 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.016 local terms energy: -169.591238 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -579.703687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201178 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.000 local terms energy: -160.901871 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -48.383 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -578.354406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621273 (E_RNA) where: Base-Base interactions energy: -424.793 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.003 local terms energy: -153.825297 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.797 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -518.044081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.044081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554031 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -136.609 Base-Backbone interact. energy: 0.752 local terms energy: -142.179291 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -522.981658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.981658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.277046 (E_RNA) where: Base-Base interactions energy: -395.860 where: short stacking energy: -144.515 Base-Backbone interact. energy: 0.169 local terms energy: -128.586439 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -530.256732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.256732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.867384 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -141.460 Base-Backbone interact. energy: -1.212 local terms energy: -139.895989 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -38.089 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: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -529.752864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.752864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.675246 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.864 local terms energy: -147.831486 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -478.322898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.322898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.402589 (E_RNA) where: Base-Base interactions energy: -338.113 where: short stacking energy: -117.162 Base-Backbone interact. energy: -0.543 local terms energy: -141.746539 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -471.333158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.333158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.502865 (E_RNA) where: Base-Base interactions energy: -360.108 where: short stacking energy: -132.956 Base-Backbone interact. energy: -1.385 local terms energy: -114.009260 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 4.170 (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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -604.381511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.381511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738360 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.001 local terms energy: -172.915466 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.902 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -599.618990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.618990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.656693 (E_RNA) where: Base-Base interactions energy: -445.499 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.002 local terms energy: -154.155310 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -587.866997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.866997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906474 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.002 local terms energy: -154.678298 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.875 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -578.307796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588026 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.042 local terms energy: -153.900723 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -544.602163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.602163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.898318 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -148.605 Base-Backbone interact. energy: 1.330 local terms energy: -140.346281 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -540.930915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.930915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268198 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -137.360 Base-Backbone interact. energy: -0.124 local terms energy: -152.687399 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -532.053839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.082236 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -139.843 Base-Backbone interact. energy: 0.039 local terms energy: -143.701384 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 2.028 (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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -510.747664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.747664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.133648 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -143.081 Base-Backbone interact. energy: 1.478 local terms energy: -120.043966 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -476.089785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.089785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.794560 (E_RNA) where: Base-Base interactions energy: -350.558 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.212 local terms energy: -131.025098 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -490.038405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.038405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.457460 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -133.416 Base-Backbone interact. energy: 0.405 local terms energy: -130.202729 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.447 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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -601.014048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.014048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.198453 (E_RNA) where: Base-Base interactions energy: -433.219 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.238 local terms energy: -167.740634 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -599.450747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.450747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.970497 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.009 local terms energy: -171.940872 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -581.485790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.485790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652935 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.002 local terms energy: -155.400855 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -47.763 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: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -575.958108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.958108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.400141 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.338 local terms energy: -158.467686 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -548.051724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479156 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.589 local terms energy: -141.239780 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -38.738 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -532.993246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.993246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.653748 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.071 local terms energy: -137.701642 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -519.798662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.798662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.891258 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -142.757 Base-Backbone interact. energy: 2.213 local terms energy: -128.031520 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -508.041696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.041696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.798224 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.269 local terms energy: -134.398046 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 5.757 (S_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: 258 Temperature: 1.300000 Total energy: -507.626925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.626925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.207265 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -133.850 Base-Backbone interact. energy: -1.339 local terms energy: -130.681744 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -39.516 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: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -487.032378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.032378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.880464 (E_RNA) where: Base-Base interactions energy: -360.060 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.232 local terms energy: -129.588801 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -601.469962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641930 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.042 local terms energy: -158.956129 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -594.548210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731466 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.001 local terms energy: -163.048080 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -594.438904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.438904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552212 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.042 local terms energy: -159.832077 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -563.591169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444887 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.002 local terms energy: -152.041720 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -46.479 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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -536.419542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.419542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.106802 (E_RNA) where: Base-Base interactions energy: -403.248 where: short stacking energy: -145.010 Base-Backbone interact. energy: 0.377 local terms energy: -134.236501 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -38.633 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -517.174466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.174466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.286048 (E_RNA) where: Base-Base interactions energy: -377.803 where: short stacking energy: -139.146 Base-Backbone interact. energy: 0.456 local terms energy: -141.939483 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -39.114 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -517.898918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.898918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.509140 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -143.977 Base-Backbone interact. energy: 3.960 local terms energy: -129.005562 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -39.116 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: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -515.741063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.741063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.242894 (E_RNA) where: Base-Base interactions energy: -375.055 where: short stacking energy: -129.745 Base-Backbone interact. energy: 0.085 local terms energy: -143.272800 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -490.719639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.719639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.284657 (E_RNA) where: Base-Base interactions energy: -363.292 where: short stacking energy: -130.807 Base-Backbone interact. energy: -1.060 local terms energy: -131.932956 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -462.900016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.900016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.565899 (E_RNA) where: Base-Base interactions energy: -357.529 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.229 local terms energy: -107.808302 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.048014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.048014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187521 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.001 local terms energy: -175.730851 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -597.604586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.604586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817697 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.291 local terms energy: -163.357677 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.093 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -597.959022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.959022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477245 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.007 local terms energy: -162.191242 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -53.198 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -565.098144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.098144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.652576 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.578 local terms energy: -151.568278 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.339 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -547.330674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.330674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.461155 (E_RNA) where: Base-Base interactions energy: -407.211 where: short stacking energy: -146.127 Base-Backbone interact. energy: 0.369 local terms energy: -140.619900 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -530.178064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.178064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.682715 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.343 local terms energy: -138.025635 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -36.074 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -501.370013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.370013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.879033 (E_RNA) where: Base-Base interactions energy: -373.352 where: short stacking energy: -127.771 Base-Backbone interact. energy: 1.107 local terms energy: -133.634181 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -508.017931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.017931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.815058 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -140.100 Base-Backbone interact. energy: 4.196 local terms energy: -130.543409 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -498.925865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.925865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.105560 (E_RNA) where: Base-Base interactions energy: -372.925 where: short stacking energy: -130.946 Base-Backbone interact. energy: -0.309 local terms energy: -128.871987 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 3.180 (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: 260 Temperature: 1.350000 Total energy: -462.610202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.610202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.230365 (E_RNA) where: Base-Base interactions energy: -337.100 where: short stacking energy: -124.871 Base-Backbone interact. energy: -0.674 local terms energy: -127.456030 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -601.109707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.109707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437549 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.001 local terms energy: -164.903294 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -588.495095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708281 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.000 local terms energy: -159.033348 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -597.695954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340990 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.043 local terms energy: -160.131615 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.257 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -544.304848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.846806 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.561 local terms energy: -131.147786 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -566.913212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.913212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.228748 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.075 local terms energy: -153.046058 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -544.303578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.105989 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -148.348 Base-Backbone interact. energy: 1.965 local terms energy: -147.829070 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -42.324 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -512.000620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.000620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.578966 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -136.642 Base-Backbone interact. energy: 1.625 local terms energy: -130.900311 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -506.932586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.932586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.120479 (E_RNA) where: Base-Base interactions energy: -377.840 where: short stacking energy: -136.683 Base-Backbone interact. energy: -0.111 local terms energy: -130.169909 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -37.796 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -512.689545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.689545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.599114 (E_RNA) where: Base-Base interactions energy: -389.376 where: short stacking energy: -144.145 Base-Backbone interact. energy: 7.409 local terms energy: -132.632012 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 1.910 (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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -461.566258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.566258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.330500 (E_RNA) where: Base-Base interactions energy: -355.992 where: short stacking energy: -132.749 Base-Backbone interact. energy: 2.207 local terms energy: -111.913987 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -600.017572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.017572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.108127 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.000 local terms energy: -170.550408 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -585.585147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.585147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.227695 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.005 local terms energy: -162.630972 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -585.900805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.900805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.040856 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.037 local terms energy: -162.751475 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -552.717240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931384 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -147.711 Base-Backbone interact. energy: 1.974 local terms energy: -149.717296 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -563.880069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268916 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.002 local terms energy: -143.979436 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -520.497129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.497129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.139219 (E_RNA) where: Base-Base interactions energy: -395.507 where: short stacking energy: -139.251 Base-Backbone interact. energy: -0.601 local terms energy: -126.030917 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -37.375 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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -512.118643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.118643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.062614 (E_RNA) where: Base-Base interactions energy: -389.472 where: short stacking energy: -147.809 Base-Backbone interact. energy: 3.900 local terms energy: -132.490784 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -505.468420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.468420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.806627 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.327 local terms energy: -130.223719 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -38.917 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -513.175883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.205149 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -142.098 Base-Backbone interact. energy: 0.034 local terms energy: -119.127636 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -457.311525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.311525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.794946 (E_RNA) where: Base-Base interactions energy: -350.516 where: short stacking energy: -132.501 Base-Backbone interact. energy: -1.533 local terms energy: -108.942571 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -594.339948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.563980 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.003 local terms energy: -154.767789 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.985 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -593.445909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752400 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.025 local terms energy: -161.311339 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -49.591 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -593.244179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.244179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793761 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.001 local terms energy: -155.391840 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.246 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: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -567.975079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.181240 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.010 local terms energy: -157.482515 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -540.736929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.035626 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -148.157 Base-Backbone interact. energy: 3.143 local terms energy: -134.125147 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -519.379999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.379999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.021581 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -140.100 Base-Backbone interact. energy: 0.348 local terms energy: -147.341849 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -37.951 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -514.799287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.799287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.223074 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -142.885 Base-Backbone interact. energy: 0.320 local terms energy: -128.975914 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -37.234 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: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -508.743146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.743146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.368309 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -137.157 Base-Backbone interact. energy: 0.863 local terms energy: -119.520859 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -37.028 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -510.273794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.273794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.437492 (E_RNA) where: Base-Base interactions energy: -377.540 where: short stacking energy: -135.663 Base-Backbone interact. energy: 0.268 local terms energy: -135.166117 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -466.265132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.265132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.847296 (E_RNA) where: Base-Base interactions energy: -352.406 where: short stacking energy: -126.986 Base-Backbone interact. energy: 2.408 local terms energy: -117.849530 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -34.779 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -599.533966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.810065 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.001 local terms energy: -167.465846 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.813 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -598.751625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.751625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086071 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.128 local terms energy: -157.953125 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.938 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -594.159469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.323561 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -165.804160 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.722 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: 264 Temperature: 1.050000 Total energy: -578.331994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.331994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.674590 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.383 local terms energy: -157.381566 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.929 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -527.504035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.504035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.599828 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -137.050 Base-Backbone interact. energy: -1.905 local terms energy: -140.623694 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -40.371 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -528.329183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.329183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.784561 (E_RNA) where: Base-Base interactions energy: -392.093 where: short stacking energy: -135.957 Base-Backbone interact. energy: 4.023 local terms energy: -140.713874 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -38.761 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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -525.102365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.102365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.290277 (E_RNA) where: Base-Base interactions energy: -383.972 where: short stacking energy: -140.373 Base-Backbone interact. energy: 0.444 local terms energy: -142.762844 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -39.225 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -516.529786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.529786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.163786 (E_RNA) where: Base-Base interactions energy: -375.579 where: short stacking energy: -136.301 Base-Backbone interact. energy: -0.325 local terms energy: -141.259363 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -524.689612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.689612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.964337 (E_RNA) where: Base-Base interactions energy: -391.978 where: short stacking energy: -141.812 Base-Backbone interact. energy: 0.907 local terms energy: -134.892878 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -461.433976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.433976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.705299 (E_RNA) where: Base-Base interactions energy: -357.988 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.517 local terms energy: -109.199934 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -600.138249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330849 (E_RNA) where: Base-Base interactions energy: -434.801 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.174 local terms energy: -165.356137 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -47.601 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: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -593.094984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207458 (E_RNA) where: Base-Base interactions energy: -432.703 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.001 local terms energy: -160.503589 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -582.198728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.198728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407319 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.624 local terms energy: -152.905550 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -573.880829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.880829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.272530 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.482 local terms energy: -154.125466 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -542.537843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.537843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.876970 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -146.859 Base-Backbone interact. energy: 0.032 local terms energy: -134.212233 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.019 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -534.437877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.437877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.391634 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -142.048 Base-Backbone interact. energy: 1.164 local terms energy: -134.640958 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -36.820 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -502.602049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.602049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.248718 (E_RNA) where: Base-Base interactions energy: -380.453 where: short stacking energy: -136.768 Base-Backbone interact. energy: 0.627 local terms energy: -124.422376 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -529.034313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.034313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.890531 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.330 local terms energy: -132.217738 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -37.451 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -516.520207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.520207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.859155 (E_RNA) where: Base-Base interactions energy: -397.679 where: short stacking energy: -140.581 Base-Backbone interact. energy: 2.305 local terms energy: -121.485559 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -37.413 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -452.437249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.437249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.846785 (E_RNA) where: Base-Base interactions energy: -347.155 where: short stacking energy: -122.317 Base-Backbone interact. energy: 0.083 local terms energy: -107.774812 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -29.881 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -596.751822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.290570 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.002 local terms energy: -163.739643 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.670 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -595.675067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126044 (E_RNA) where: Base-Base interactions energy: -440.072 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.159 local terms energy: -155.895179 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -583.486104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770435 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.003 local terms energy: -159.538950 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -47.196 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: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -573.831935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200308 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.001 local terms energy: -170.158994 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -537.119083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.682471 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -149.624 Base-Backbone interact. energy: 0.513 local terms energy: -145.913412 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -527.357286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.357286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.780808 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -137.699 Base-Backbone interact. energy: 1.499 local terms energy: -144.077030 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -40.987 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -529.934020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.825207 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -146.717 Base-Backbone interact. energy: 0.946 local terms energy: -127.855897 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -516.079618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.079618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.131047 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.135 local terms energy: -132.663792 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -504.911610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.911610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596391 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -134.818 Base-Backbone interact. energy: -0.466 local terms energy: -114.708091 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -517.351336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.351336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.281992 (E_RNA) where: Base-Base interactions energy: -388.090 where: short stacking energy: -137.669 Base-Backbone interact. energy: 0.390 local terms energy: -130.582247 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -40.067 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: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -591.463633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.463633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.641489 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.005 local terms energy: -168.494864 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -590.774607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.774607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137890 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.013 local terms energy: -158.245426 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -579.397855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.397855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536551 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.016 local terms energy: -151.493523 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -553.031872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227690 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -138.989 Base-Backbone interact. energy: -1.916 local terms energy: -146.665005 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -575.300278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.405823 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.002 local terms energy: -158.966109 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -514.411952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.411952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.084030 (E_RNA) where: Base-Base interactions energy: -391.329 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.576 local terms energy: -123.179084 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -36.846 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -517.770719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.770719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.043908 (E_RNA) where: Base-Base interactions energy: -387.442 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.332 local terms energy: -131.269738 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -36.499 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -522.520798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.520798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.348617 (E_RNA) where: Base-Base interactions energy: -387.128 where: short stacking energy: -146.265 Base-Backbone interact. energy: 1.883 local terms energy: -140.103649 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 2.828 (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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -503.298963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.298963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.479920 (E_RNA) where: Base-Base interactions energy: -367.043 where: short stacking energy: -125.545 Base-Backbone interact. energy: -1.101 local terms energy: -137.335084 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 2.181 (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: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -460.880063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.880063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.330737 (E_RNA) where: Base-Base interactions energy: -330.509 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.519 local terms energy: -142.302904 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -32.770 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: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -596.122561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.122561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254595 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.029 local terms energy: -164.483821 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -51.264 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -590.004437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.004437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.617655 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.239 local terms energy: -163.828629 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.486 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -579.956212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.956212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.082311 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.159 local terms energy: -146.447404 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -557.258493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.837941 (E_RNA) where: Base-Base interactions energy: -416.336 where: short stacking energy: -152.434 Base-Backbone interact. energy: -1.219 local terms energy: -140.759038 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -570.129525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204323 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.001 local terms energy: -154.950387 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -524.909417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.909417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683834 (E_RNA) where: Base-Base interactions energy: -388.497 where: short stacking energy: -147.383 Base-Backbone interact. energy: -1.117 local terms energy: -136.070334 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -524.136342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.136342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.672761 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -142.736 Base-Backbone interact. energy: 0.464 local terms energy: -128.341209 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -508.592514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.592514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.645929 (E_RNA) where: Base-Base interactions energy: -383.765 where: short stacking energy: -142.018 Base-Backbone interact. energy: -0.964 local terms energy: -128.917042 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -488.083619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.083619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.327282 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.644 local terms energy: -123.653182 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -35.155 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: 268 Temperature: 1.350000 Total energy: -459.426068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.426068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.936449 (E_RNA) where: Base-Base interactions energy: -348.625 where: short stacking energy: -129.486 Base-Backbone interact. energy: -1.037 local terms energy: -116.275320 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -606.564893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.710359 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.001 local terms energy: -167.293997 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.748 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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -590.440313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.731108 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.007 local terms energy: -157.534001 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -572.759664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.759664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172353 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.001 local terms energy: -148.197799 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -574.087682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219075 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.001 local terms energy: -149.003930 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -546.910348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.910348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.000753 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -142.466 Base-Backbone interact. energy: 0.115 local terms energy: -144.295653 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -529.029947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.538918 (E_RNA) where: Base-Base interactions energy: -391.993 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.115 local terms energy: -137.430769 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -38.317 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -514.761079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.198115 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -136.111 Base-Backbone interact. energy: -0.276 local terms energy: -116.655848 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -504.370823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.370823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.819313 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -140.312 Base-Backbone interact. energy: 0.368 local terms energy: -120.322757 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -36.732 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -498.200554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.200554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.540937 (E_RNA) where: Base-Base interactions energy: -381.145 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.797 local terms energy: -119.599086 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -36.596 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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -478.064572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.064572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.504213 (E_RNA) where: Base-Base interactions energy: -359.240 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.479 local terms energy: -124.785243 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -591.684651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975231 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.418657 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -598.417980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.417980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.612113 (E_RNA) where: Base-Base interactions energy: -431.595 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.244 local terms energy: -166.773334 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -580.619123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.619123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.791636 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.001 local terms energy: -147.231447 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -570.939772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.939772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.402905 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.311 local terms energy: -149.598991 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -545.547043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.547043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711910 (E_RNA) where: Base-Base interactions energy: -405.735 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.889 local terms energy: -139.087852 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -529.233396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.233396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.588058 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -138.183 Base-Backbone interact. energy: -1.007 local terms energy: -142.490568 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -528.826098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.826098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.350543 (E_RNA) where: Base-Base interactions energy: -385.859 where: short stacking energy: -143.197 Base-Backbone interact. energy: -1.111 local terms energy: -142.380992 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -517.925448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.925448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.635139 (E_RNA) where: Base-Base interactions energy: -385.990 where: short stacking energy: -139.043 Base-Backbone interact. energy: 0.708 local terms energy: -133.352950 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -40.247 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: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -503.147492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.147492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.767502 (E_RNA) where: Base-Base interactions energy: -377.056 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.043 local terms energy: -127.668385 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 1.620 (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: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -472.903796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.903796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.482739 (E_RNA) where: Base-Base interactions energy: -361.965 where: short stacking energy: -132.455 Base-Backbone interact. energy: -0.057 local terms energy: -117.460264 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 6.579 (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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -593.252006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.645477 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.001 local terms energy: -167.366178 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -592.367390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.367390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576889 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.001 local terms energy: -162.606031 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.736 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -591.062395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.062395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272414 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.001 local terms energy: -163.001929 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -579.029443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646004 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.576 local terms energy: -160.563491 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -47.858 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -548.263333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.682799 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -143.933 Base-Backbone interact. energy: 1.989 local terms energy: -143.615155 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -528.802531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.802531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.635946 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -139.948 Base-Backbone interact. energy: 0.965 local terms energy: -142.573647 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -530.032264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.032264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.387759 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -141.539 Base-Backbone interact. energy: 2.672 local terms energy: -137.545205 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -41.436 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -498.763148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.763148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.589667 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -139.100 Base-Backbone interact. energy: -0.314 local terms energy: -132.919100 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -495.657030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.657030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.238789 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -131.314 Base-Backbone interact. energy: 8.813 local terms energy: -131.035625 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -484.720101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.720101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.960163 (E_RNA) where: Base-Base interactions energy: -365.587 where: short stacking energy: -138.342 Base-Backbone interact. energy: -0.729 local terms energy: -122.644434 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -587.034884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107875 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.001 local terms energy: -159.584813 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.057 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -590.716495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005640 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.002 local terms energy: -157.250796 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -585.556983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.821854 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.000 local terms energy: -154.930955 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -582.047163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.047163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.225140 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.003 local terms energy: -161.905907 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -535.273916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.273916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.896134 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -153.103 Base-Backbone interact. energy: 0.195 local terms energy: -131.243816 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -534.186232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.947239 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -140.523 Base-Backbone interact. energy: -0.606 local terms energy: -142.359838 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -514.996072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.996072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.157350 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.971 local terms energy: -129.669790 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -41.276 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -487.931547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.931547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.425214 (E_RNA) where: Base-Base interactions energy: -361.055 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.759 local terms energy: -131.610628 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -512.826954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.826954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.849209 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.049 local terms energy: -137.115912 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -473.615589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.615589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.052625 (E_RNA) where: Base-Base interactions energy: -367.887 where: short stacking energy: -130.871 Base-Backbone interact. energy: 1.538 local terms energy: -110.703979 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -587.305044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480862 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -151.196426 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -591.273530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.273530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318416 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.124 local terms energy: -157.925287 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -574.171690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.171690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647219 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.006 local terms energy: -147.289743 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -575.553187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858135 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.770 local terms energy: -153.467165 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -535.095535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.095535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.076986 (E_RNA) where: Base-Base interactions energy: -400.298 where: short stacking energy: -150.566 Base-Backbone interact. energy: 0.755 local terms energy: -136.533706 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -39.820 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -524.260685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.260685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940562 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.948 local terms energy: -138.348599 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -39.297 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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -523.301248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.301248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.728307 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.903 local terms energy: -143.873725 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -513.963491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.963491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.573000 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -135.204 Base-Backbone interact. energy: 1.208 local terms energy: -134.057979 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -37.569 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -475.854422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.854422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.289488 (E_RNA) where: Base-Base interactions energy: -359.506 where: short stacking energy: -134.367 Base-Backbone interact. energy: -0.129 local terms energy: -118.654734 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -487.296189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.296189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.095749 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -132.288 Base-Backbone interact. energy: 2.245 local terms energy: -115.261802 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -600.545182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.545182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772604 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -171.385662 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -587.997709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.997709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.217777 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.002 local terms energy: -160.561310 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -582.024693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.024693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180994 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.290 local terms energy: -154.044231 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -48.528 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -580.858660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.858660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.262312 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.001 local terms energy: -162.546953 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -521.490404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.490404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103590 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -134.196 Base-Backbone interact. energy: -2.699 local terms energy: -126.400404 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.633 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -523.756951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.756951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.063814 (E_RNA) where: Base-Base interactions energy: -387.759 where: short stacking energy: -135.105 Base-Backbone interact. energy: 2.437 local terms energy: -138.741755 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -507.426366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.426366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.230552 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -138.225 Base-Backbone interact. energy: -1.983 local terms energy: -130.507005 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 3.804 (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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -502.119838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.119838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.848354 (E_RNA) where: Base-Base interactions energy: -376.823 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.153 local terms energy: -128.872401 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -32.806 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -506.210013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.210013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.652991 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -137.651 Base-Backbone interact. energy: 2.598 local terms energy: -126.274071 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -469.244693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.244693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.088649 (E_RNA) where: Base-Base interactions energy: -350.726 where: short stacking energy: -130.600 Base-Backbone interact. energy: -1.180 local terms energy: -126.182024 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 8.844 (S_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: 275 Temperature: 0.900000 Total energy: -599.999611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.204079 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.001 local terms energy: -160.962049 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -595.156240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.156240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352574 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.217 local terms energy: -150.541723 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.157 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -579.218370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446178 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.005 local terms energy: -151.345469 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -589.256503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804038 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.006 local terms energy: -159.503210 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -527.692761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.646178 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -142.989 Base-Backbone interact. energy: -0.845 local terms energy: -131.051247 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -40.461 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: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -526.431364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.431364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.978607 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -140.663 Base-Backbone interact. energy: -0.029 local terms energy: -134.156718 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -38.847 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: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -516.237373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.026292 (E_RNA) where: Base-Base interactions energy: -388.807 where: short stacking energy: -139.809 Base-Backbone interact. energy: 1.875 local terms energy: -132.093688 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -36.106 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: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -496.867659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.867659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.463335 (E_RNA) where: Base-Base interactions energy: -357.934 where: short stacking energy: -131.461 Base-Backbone interact. energy: 1.558 local terms energy: -143.087413 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -499.174387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.174387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.095045 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.834 local terms energy: -126.108482 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 2.921 (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: 275 Temperature: 1.350000 Total energy: -469.626085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.626085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.289316 (E_RNA) where: Base-Base interactions energy: -347.812 where: short stacking energy: -128.941 Base-Backbone interact. energy: 1.112 local terms energy: -128.589594 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -599.629470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677001 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.010 local terms energy: -160.100338 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -596.522573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.522573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619625 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.002 local terms energy: -166.845071 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -51.195 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -592.239543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409506 (E_RNA) where: Base-Base interactions energy: -432.275 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.000 local terms energy: -160.134014 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -576.139175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.139175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405929 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.021 local terms energy: -151.286090 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -540.254723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.254723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930408 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -143.246 Base-Backbone interact. energy: 2.494 local terms energy: -145.855567 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -40.002 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: 276 Temperature: 1.150000 Total energy: -518.256838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.256838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.067811 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -136.790 Base-Backbone interact. energy: -0.271 local terms energy: -130.223159 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -39.043 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: 276 Temperature: 1.200000 Total energy: -511.449336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.449336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.625050 (E_RNA) where: Base-Base interactions energy: -369.709 where: short stacking energy: -136.866 Base-Backbone interact. energy: 0.420 local terms energy: -144.335922 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -492.472460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.472460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.301742 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -138.228 Base-Backbone interact. energy: -0.709 local terms energy: -120.656425 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -484.464649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.464649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.010373 (E_RNA) where: Base-Base interactions energy: -371.613 where: short stacking energy: -135.916 Base-Backbone interact. energy: -1.211 local terms energy: -117.186609 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -471.316195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.316195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.819919 (E_RNA) where: Base-Base interactions energy: -353.304 where: short stacking energy: -132.621 Base-Backbone interact. energy: -0.382 local terms energy: -124.133247 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 6.504 (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: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -598.283884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593933 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.003 local terms energy: -154.668340 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -50.427 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -592.710524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821041 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.001 local terms energy: -162.156099 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -584.794059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.138552 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.044 local terms energy: -161.679026 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.310 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -576.029812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.029812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.799108 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.073 local terms energy: -163.292764 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.268 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: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -527.648863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.312718 (E_RNA) where: Base-Base interactions energy: -384.589 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.501 local terms energy: -143.666805 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -548.575975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.575975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159276 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.524 local terms energy: -149.691830 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -41.346 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: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -517.314465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.314465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.593842 (E_RNA) where: Base-Base interactions energy: -381.081 where: short stacking energy: -136.016 Base-Backbone interact. energy: -0.359 local terms energy: -137.153903 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -509.050716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.050716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809247 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -141.346 Base-Backbone interact. energy: 3.511 local terms energy: -123.268921 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 2.759 (S_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: 277 Temperature: 1.300000 Total energy: -504.337618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.337618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.662352 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -140.434 Base-Backbone interact. energy: 6.268 local terms energy: -126.623735 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -38.521 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -467.768492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.768492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.434577 (E_RNA) where: Base-Base interactions energy: -345.067 where: short stacking energy: -126.711 Base-Backbone interact. energy: 0.378 local terms energy: -130.745539 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -607.349983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.349983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.592050 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.042 local terms energy: -167.039899 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -50.287 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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -587.257935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758748 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.291 local terms energy: -159.442455 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -587.011933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.011933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160659 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.006 local terms energy: -165.637042 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -579.069276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.069276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383206 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.001 local terms energy: -156.106380 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.638 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: 278 Temperature: 1.100000 Total energy: -537.269641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.269641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.148367 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.263 local terms energy: -132.053437 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -41.169 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -512.535765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.535765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.298898 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -139.185 Base-Backbone interact. energy: -0.862 local terms energy: -130.113044 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -530.241951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.241951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.923338 (E_RNA) where: Base-Base interactions energy: -392.765 where: short stacking energy: -139.555 Base-Backbone interact. energy: -0.095 local terms energy: -138.063319 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.571 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: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -505.896534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.896534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.513535 (E_RNA) where: Base-Base interactions energy: -375.053 where: short stacking energy: -134.954 Base-Backbone interact. energy: -0.719 local terms energy: -130.740943 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -37.900 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: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -485.475614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.475614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.793068 (E_RNA) where: Base-Base interactions energy: -380.712 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.997 local terms energy: -107.084091 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -35.896 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -481.666653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.666653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.576595 (E_RNA) where: Base-Base interactions energy: -352.718 where: short stacking energy: -130.144 Base-Backbone interact. energy: -0.469 local terms energy: -130.389886 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -595.548063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.548063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806517 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.280 local terms energy: -163.115776 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -589.954047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.954047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.457498 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.017 local terms energy: -162.149319 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -581.632177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.632177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.739356 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.002 local terms energy: -158.065182 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -585.759775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.759775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042501 (E_RNA) where: Base-Base interactions energy: -428.067 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.002 local terms energy: -157.973953 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -525.399699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.399699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.361917 (E_RNA) where: Base-Base interactions energy: -390.229 where: short stacking energy: -145.316 Base-Backbone interact. energy: 2.014 local terms energy: -139.146734 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -41.143 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -518.844950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.844950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.306500 (E_RNA) where: Base-Base interactions energy: -382.237 where: short stacking energy: -133.893 Base-Backbone interact. energy: -1.103 local terms energy: -135.966795 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -38.882 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: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -532.557773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.557773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.158097 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -142.218 Base-Backbone interact. energy: 0.397 local terms energy: -141.645867 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -40.087 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -503.527888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.527888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.420276 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.505 local terms energy: -126.016960 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -38.050 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -491.464454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.464454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.209578 (E_RNA) where: Base-Base interactions energy: -363.385 where: short stacking energy: -128.522 Base-Backbone interact. energy: 1.666 local terms energy: -131.490366 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -485.583505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.583505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.042524 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -138.194 Base-Backbone interact. energy: 0.406 local terms energy: -118.022880 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -599.951210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.951210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010261 (E_RNA) where: Base-Base interactions energy: -440.373 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.000 local terms energy: -159.636695 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -592.383004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.540278 (E_RNA) where: Base-Base interactions energy: -435.709 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.000 local terms energy: -162.268310 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -590.110569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.180354 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.000 local terms energy: -159.975208 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -579.812095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.042699 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.243 local terms energy: -151.761101 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -532.230909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.230909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512349 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -143.614 Base-Backbone interact. energy: 1.716 local terms energy: -145.686422 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -525.403925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.403925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.297353 (E_RNA) where: Base-Base interactions energy: -390.694 where: short stacking energy: -140.926 Base-Backbone interact. energy: -1.736 local terms energy: -134.867014 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 1.893 (S_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: 280 Temperature: 1.200000 Total energy: -503.858734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.858734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.738137 (E_RNA) where: Base-Base interactions energy: -376.302 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.121 local terms energy: -131.315307 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -505.868906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.868906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.897810 (E_RNA) where: Base-Base interactions energy: -366.682 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.480 local terms energy: -140.736131 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -507.935920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.935920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.152876 (E_RNA) where: Base-Base interactions energy: -359.895 where: short stacking energy: -128.088 Base-Backbone interact. energy: -1.271 local terms energy: -147.987000 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -39.450 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -471.138374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.138374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.411478 (E_RNA) where: Base-Base interactions energy: -357.968 where: short stacking energy: -132.698 Base-Backbone interact. energy: 0.863 local terms energy: -116.306906 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -602.386759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.603587 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.023 local terms energy: -162.678383 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -49.752 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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -581.797477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.797477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470193 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.003 local terms energy: -156.176683 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -589.720151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.861890 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.413 local terms energy: -159.367430 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.957 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -579.009102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.009102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.313680 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.001 local terms energy: -153.575529 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -533.720886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.720886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.957039 (E_RNA) where: Base-Base interactions energy: -388.359 where: short stacking energy: -146.915 Base-Backbone interact. energy: -1.272 local terms energy: -150.326169 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -532.855054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.855054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.486000 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -148.171 Base-Backbone interact. energy: 1.994 local terms energy: -140.831076 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -514.614404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.614404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.176389 (E_RNA) where: Base-Base interactions energy: -375.174 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.339 local terms energy: -139.663580 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -510.239726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.239726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.439277 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -134.258 Base-Backbone interact. energy: -0.723 local terms energy: -129.685120 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -489.118328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.118328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.339670 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -122.779 Base-Backbone interact. energy: 0.100 local terms energy: -129.339888 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -468.941420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.941420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.776463 (E_RNA) where: Base-Base interactions energy: -352.471 where: short stacking energy: -128.025 Base-Backbone interact. energy: 0.577 local terms energy: -119.882282 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -598.191709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.191709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.497164 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.004 local terms energy: -165.370944 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.298 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -597.453600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.453600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041092 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.280 local terms energy: -157.908608 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.283 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -584.477604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.477604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.552546 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.003 local terms energy: -156.163996 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -574.866700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408309 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.005 local terms energy: -146.695348 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -523.006866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.643354 (E_RNA) where: Base-Base interactions energy: -386.029 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.808 local terms energy: -136.807144 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -509.140838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.140838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.678326 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -137.992 Base-Backbone interact. energy: -2.721 local terms energy: -132.767151 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -37.176 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -511.274773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.274773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.493469 (E_RNA) where: Base-Base interactions energy: -371.813 where: short stacking energy: -134.569 Base-Backbone interact. energy: 1.520 local terms energy: -142.200243 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -506.167370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.167370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.867724 (E_RNA) where: Base-Base interactions energy: -364.388 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.506 local terms energy: -148.313357 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -483.730828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.730828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.540946 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.642 local terms energy: -134.864317 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -465.445071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.445071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.482521 (E_RNA) where: Base-Base interactions energy: -349.671 where: short stacking energy: -128.166 Base-Backbone interact. energy: 0.714 local terms energy: -118.525854 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -33.522 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -600.732622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022072 (E_RNA) where: Base-Base interactions energy: -434.881 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.002 local terms energy: -166.138909 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -594.222409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.222409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.285595 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.001 local terms energy: -165.347428 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.665 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -583.405169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.768141 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.042 local terms energy: -153.555804 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -541.680621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.680621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.458136 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -149.108 Base-Backbone interact. energy: 2.437 local terms energy: -143.491385 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -571.591649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.591649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081469 (E_RNA) where: Base-Base interactions energy: -415.175 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.016 local terms energy: -156.890822 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -518.678401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.678401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.683092 (E_RNA) where: Base-Base interactions energy: -385.839 where: short stacking energy: -141.917 Base-Backbone interact. energy: 2.704 local terms energy: -136.547499 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -517.660313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.660313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.899703 (E_RNA) where: Base-Base interactions energy: -386.619 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.005 local terms energy: -133.275249 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -496.662727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.662727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123069 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -133.569 Base-Backbone interact. energy: -0.281 local terms energy: -130.347770 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -38.036 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -477.539070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.539070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.887793 (E_RNA) where: Base-Base interactions energy: -363.871 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.294 local terms energy: -120.061678 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -466.204843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.204843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.237986 (E_RNA) where: Base-Base interactions energy: -349.852 where: short stacking energy: -120.172 Base-Backbone interact. energy: 1.483 local terms energy: -124.869041 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 7.033 (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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -597.011629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.011629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.129477 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.000 local terms energy: -163.689474 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -51.914 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -594.436739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.657092 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.005 local terms energy: -163.705049 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -581.599674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.599674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760019 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.001 local terms energy: -155.669532 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -524.458307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.458307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.515576 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -145.480 Base-Backbone interact. energy: -0.023 local terms energy: -130.410092 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -577.289207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.289207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.365428 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.019 local terms energy: -153.665281 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -534.890891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.281375 (E_RNA) where: Base-Base interactions energy: -394.427 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.420 local terms energy: -140.434605 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -522.097856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.097856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.815804 (E_RNA) where: Base-Base interactions energy: -384.175 where: short stacking energy: -146.888 Base-Backbone interact. energy: 1.728 local terms energy: -140.369629 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -41.674 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -500.374266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.374266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.174855 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -139.448 Base-Backbone interact. energy: -0.422 local terms energy: -143.031219 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -479.079470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.079470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.213095 (E_RNA) where: Base-Base interactions energy: -358.895 where: short stacking energy: -139.384 Base-Backbone interact. energy: 1.400 local terms energy: -126.334884 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -475.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.375251 (E_RNA) where: Base-Base interactions energy: -334.846 where: short stacking energy: -124.985 Base-Backbone interact. energy: 1.076 local terms energy: -144.604510 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -603.007139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.007139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.269347 (E_RNA) where: Base-Base interactions energy: -436.873 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.007 local terms energy: -166.389687 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -590.210938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.210938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.345243 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.240 local terms energy: -159.105862 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -586.566084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164898 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.045 local terms energy: -169.137231 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -52.062 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -565.071936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277050 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.004 local terms energy: -153.561857 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.205 (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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -520.402867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.402867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895846 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -143.201 Base-Backbone interact. energy: 0.748 local terms energy: -143.219894 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 5.493 (S_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: 285 Temperature: 1.150000 Total energy: -541.539724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.539724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.859454 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.391 local terms energy: -144.022836 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -517.045088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.045088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.128079 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -145.504 Base-Backbone interact. energy: 0.081 local terms energy: -130.270152 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -495.379602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.379602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.479894 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -134.994 Base-Backbone interact. energy: 1.022 local terms energy: -130.201042 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -481.596995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.596995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.663820 (E_RNA) where: Base-Base interactions energy: -366.536 where: short stacking energy: -137.137 Base-Backbone interact. energy: 1.048 local terms energy: -118.845074 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -475.281629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.281629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.829181 (E_RNA) where: Base-Base interactions energy: -352.134 where: short stacking energy: -129.876 Base-Backbone interact. energy: 1.641 local terms energy: -128.840374 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -601.593431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897665 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.002 local terms energy: -167.344463 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -590.420179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.420179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541660 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.000 local terms energy: -154.543030 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -591.528430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.528430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.788483 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.600733 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -48.483 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: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -572.154636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.154636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.444442 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.079 local terms energy: -152.058799 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -532.933454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.933454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.289443 (E_RNA) where: Base-Base interactions energy: -400.011 where: short stacking energy: -142.119 Base-Backbone interact. energy: -0.325 local terms energy: -133.952792 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -36.773 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -531.101477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.101477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.616020 (E_RNA) where: Base-Base interactions energy: -390.191 where: short stacking energy: -143.292 Base-Backbone interact. energy: 2.560 local terms energy: -146.984985 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -499.173203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.173203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.249819 (E_RNA) where: Base-Base interactions energy: -372.074 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.129 local terms energy: -128.046893 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -512.831183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.831183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.398229 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -131.659 Base-Backbone interact. energy: 2.825 local terms energy: -132.958430 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -483.940396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.940396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.417135 (E_RNA) where: Base-Base interactions energy: -354.298 where: short stacking energy: -134.707 Base-Backbone interact. energy: 1.355 local terms energy: -135.790743 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -471.074268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.074268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.793915 (E_RNA) where: Base-Base interactions energy: -358.496 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.570 local terms energy: -121.646217 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -603.627326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.627326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.949682 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.001 local terms energy: -167.601091 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.324 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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -590.841935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.878483 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.212 local terms energy: -152.968296 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -576.525905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.525905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015629 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.005 local terms energy: -159.274980 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -47.398 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: 287 Temperature: 1.050000 Total energy: -567.690012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.690012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.283456 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.015 local terms energy: -144.121109 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -531.209967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.209967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.654487 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -139.637 Base-Backbone interact. energy: 0.507 local terms energy: -137.538739 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -40.046 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -510.816767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.027029 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -140.094 Base-Backbone interact. energy: -0.753 local terms energy: -126.763633 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -533.438065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.438065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.629181 (E_RNA) where: Base-Base interactions energy: -389.917 where: short stacking energy: -144.658 Base-Backbone interact. energy: 3.270 local terms energy: -147.981577 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -519.180881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.180881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.971601 (E_RNA) where: Base-Base interactions energy: -377.608 where: short stacking energy: -141.102 Base-Backbone interact. energy: -2.260 local terms energy: -140.103002 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -486.888076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.857520 (E_RNA) where: Base-Base interactions energy: -356.413 where: short stacking energy: -125.831 Base-Backbone interact. energy: -0.118 local terms energy: -132.326678 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -465.602850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.602850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.302595 (E_RNA) where: Base-Base interactions energy: -346.588 where: short stacking energy: -130.241 Base-Backbone interact. energy: -0.261 local terms energy: -120.486019 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -599.063468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.063468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.273232 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -166.480240 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.581 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -592.915702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.161631 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.414 local terms energy: -155.933273 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -584.195227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.450828 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.156 local terms energy: -162.395791 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -563.673631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.673631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.845354 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.322 local terms energy: -155.848289 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -527.192862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712779 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -140.322 Base-Backbone interact. energy: 0.016 local terms energy: -141.662992 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -42.368 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: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -533.332256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.332256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.980745 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -152.379 Base-Backbone interact. energy: 6.373 local terms energy: -133.622944 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -523.636617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.636617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.490049 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.446 local terms energy: -139.275816 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.853 (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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -507.630657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.630657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.277239 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.586 local terms energy: -132.997359 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -476.201417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.201417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.489013 (E_RNA) where: Base-Base interactions energy: -360.802 where: short stacking energy: -129.698 Base-Backbone interact. energy: 2.787 local terms energy: -121.224178 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -479.905175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.905175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.558851 (E_RNA) where: Base-Base interactions energy: -355.792 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.440 local terms energy: -129.326936 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -596.251504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511600 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.157 local terms energy: -160.323000 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.182 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -588.233110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.233110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413911 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.002 local terms energy: -155.725829 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -588.399330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.676778 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.001 local terms energy: -160.449645 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.613 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -553.700976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.025720 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.126 local terms energy: -145.296574 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -529.083986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.083986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.595354 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -146.259 Base-Backbone interact. energy: 0.596 local terms energy: -139.538215 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -540.625261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.625261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.839360 (E_RNA) where: Base-Base interactions energy: -399.155 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.392 local terms energy: -142.293273 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -508.092712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.092712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.561665 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -132.863 Base-Backbone interact. energy: 0.731 local terms energy: -136.258341 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -487.829717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.829717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.810029 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -140.518 Base-Backbone interact. energy: 0.925 local terms energy: -116.392309 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 2.980 (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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -475.603860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.603860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.492501 (E_RNA) where: Base-Base interactions energy: -349.636 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.148 local terms energy: -128.707924 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -492.790897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.790897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.678842 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -123.367 Base-Backbone interact. energy: -0.373 local terms energy: -127.744414 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.126403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.126403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.497501 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.000 local terms energy: -165.164339 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.931272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.931272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106062 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.001 local terms energy: -167.416975 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -578.345355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397765 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.000 local terms energy: -158.790619 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -567.143530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.143530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.405499 (E_RNA) where: Base-Base interactions energy: -411.408 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.058 local terms energy: -155.939746 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -542.583605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.583605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.447071 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -142.569 Base-Backbone interact. energy: 0.145 local terms energy: -146.767882 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -522.075538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.075538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278949 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.312 local terms energy: -141.432759 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -38.688 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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -502.379285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.379285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.866624 (E_RNA) where: Base-Base interactions energy: -391.062 where: short stacking energy: -137.781 Base-Backbone interact. energy: 1.006 local terms energy: -116.905931 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -517.877259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.877259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.710284 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -136.726 Base-Backbone interact. energy: 0.009 local terms energy: -134.912496 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -488.324789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.324789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.585148 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.394 local terms energy: -127.661801 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -468.384902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.384902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.310037 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -135.031 Base-Backbone interact. energy: 2.888 local terms energy: -110.531113 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -36.373 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -603.474420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.474420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.688715 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.000 local terms energy: -160.291845 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -50.196 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -592.274270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.371332 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.002 local terms energy: -157.634679 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.818 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -587.835032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.835032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.047783 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.005 local terms energy: -159.102585 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -52.069 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -574.810700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263566 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.021 local terms energy: -159.299797 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -547.059884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.059884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849078 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -144.653 Base-Backbone interact. energy: 1.516 local terms energy: -149.199865 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -42.080 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -517.317678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.317678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.322651 (E_RNA) where: Base-Base interactions energy: -390.693 where: short stacking energy: -142.050 Base-Backbone interact. energy: 1.185 local terms energy: -129.814772 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -510.711918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.738332 (E_RNA) where: Base-Base interactions energy: -375.350 where: short stacking energy: -141.953 Base-Backbone interact. energy: 0.442 local terms energy: -138.830486 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -40.233 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: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -503.860940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478009 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -138.521 Base-Backbone interact. energy: 0.069 local terms energy: -136.513669 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -38.157 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -508.437751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.437751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.561528 (E_RNA) where: Base-Base interactions energy: -376.467 where: short stacking energy: -132.079 Base-Backbone interact. energy: -1.496 local terms energy: -131.598529 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -484.178210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.178210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.756188 (E_RNA) where: Base-Base interactions energy: -376.408 where: short stacking energy: -140.925 Base-Backbone interact. energy: -0.398 local terms energy: -110.950503 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -606.167792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.167792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704983 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.000 local terms energy: -168.034209 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -597.209935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364124 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.000 local terms energy: -159.335065 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -575.670631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.670631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100306 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.076 local terms energy: -156.569226 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -588.935392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.935392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961006 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.005 local terms energy: -159.960120 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -531.903113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.903113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.115271 (E_RNA) where: Base-Base interactions energy: -385.917 where: short stacking energy: -141.135 Base-Backbone interact. energy: 1.189 local terms energy: -151.387167 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -537.303020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.303020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.610128 (E_RNA) where: Base-Base interactions energy: -390.735 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.927 local terms energy: -145.947546 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -533.396591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.396591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.215778 (E_RNA) where: Base-Base interactions energy: -387.844 where: short stacking energy: -144.604 Base-Backbone interact. energy: -1.020 local terms energy: -147.003238 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -499.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.863639 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -138.251 Base-Backbone interact. energy: 1.182 local terms energy: -127.811958 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -38.912 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -484.033833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.033833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.661662 (E_RNA) where: Base-Base interactions energy: -362.801 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.123 local terms energy: -123.737392 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -38.747 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: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -465.120461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.120461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.022977 (E_RNA) where: Base-Base interactions energy: -350.774 where: short stacking energy: -126.239 Base-Backbone interact. energy: 0.008 local terms energy: -115.257301 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -607.806476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.806476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.038000 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.000 local terms energy: -171.819866 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -53.327 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -596.632053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.840481 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.001 local terms energy: -162.882315 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -586.303699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.303699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.489051 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -162.738 Base-Backbone interact. energy: 0.682 local terms energy: -162.472279 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -575.498208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.498208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.953553 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.008 local terms energy: -152.510794 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -550.623262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.623262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657470 (E_RNA) where: Base-Base interactions energy: -405.499 where: short stacking energy: -151.208 Base-Backbone interact. energy: 2.014 local terms energy: -148.172162 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -534.121440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.121440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.605511 (E_RNA) where: Base-Base interactions energy: -403.444 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.162 local terms energy: -130.999150 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -534.482868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.482868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.902224 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -146.678 Base-Backbone interact. energy: 3.609 local terms energy: -139.573259 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -40.752 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -510.314395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.314395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.632780 (E_RNA) where: Base-Base interactions energy: -383.169 where: short stacking energy: -137.624 Base-Backbone interact. energy: 0.958 local terms energy: -128.421579 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -36.960 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: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -509.214381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.214381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.798284 (E_RNA) where: Base-Base interactions energy: -387.945 where: short stacking energy: -138.837 Base-Backbone interact. energy: 0.964 local terms energy: -122.816770 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -479.514199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.514199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.605356 (E_RNA) where: Base-Base interactions energy: -347.356 where: short stacking energy: -130.804 Base-Backbone interact. energy: 1.539 local terms energy: -135.788580 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -601.690778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.060341 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.001 local terms energy: -165.556677 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -597.707105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810212 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.239 local terms energy: -154.227342 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -579.287415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.287415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.408834 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.026 local terms energy: -162.532593 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -585.310504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470904 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.077 local terms energy: -164.767562 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -547.122429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.122429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522656 (E_RNA) where: Base-Base interactions energy: -402.844 where: short stacking energy: -144.013 Base-Backbone interact. energy: 0.310 local terms energy: -144.988124 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -533.161127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.161127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980524 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.547 local terms energy: -137.910323 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 4.819 (S_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: -531.369831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.369831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.345657 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.535 local terms energy: -144.054043 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -42.296 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: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -500.256881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.256881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.538256 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -136.586 Base-Backbone interact. energy: -0.741 local terms energy: -127.704142 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -500.877374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.877374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.333120 (E_RNA) where: Base-Base interactions energy: -370.747 where: short stacking energy: -128.927 Base-Backbone interact. energy: -0.973 local terms energy: -129.613661 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -476.537568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.537568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.125208 (E_RNA) where: Base-Base interactions energy: -334.387 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.531 local terms energy: -145.207338 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -38.007 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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -604.994172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.994172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.057132 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.041 local terms energy: -166.311192 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -591.413212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.413212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644580 (E_RNA) where: Base-Base interactions energy: -424.059 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.068 local terms energy: -171.227101 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -596.369697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.369697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614991 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.000 local terms energy: -169.806186 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -50.706 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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -552.465204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.506941 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -146.290 Base-Backbone interact. energy: 1.188 local terms energy: -150.252865 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -581.749651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.749651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183774 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.001 local terms energy: -149.603759 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -527.850144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.850144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.818411 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.839 local terms energy: -139.655880 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -517.581861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.581861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.761958 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.907 local terms energy: -136.628716 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -519.071034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.071034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.683675 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -141.742 Base-Backbone interact. energy: -1.048 local terms energy: -122.065373 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -480.227606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.227606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.381283 (E_RNA) where: Base-Base interactions energy: -344.217 where: short stacking energy: -131.954 Base-Backbone interact. energy: -1.054 local terms energy: -138.110316 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -483.678225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.678225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.797350 (E_RNA) where: Base-Base interactions energy: -371.139 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.286 local terms energy: -113.372317 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -599.542830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.794723 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.000 local terms energy: -156.644286 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.623 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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -590.848476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.848476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002612 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.003 local terms energy: -164.536902 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -583.506650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.506650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.682714 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.534 local terms energy: -153.106462 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -568.843665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.843665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144031 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.989 local terms energy: -150.207433 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -576.685624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.137894 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -159.539 Base-Backbone interact. energy: 1.097 local terms energy: -155.205273 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -530.053129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.053129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.126844 (E_RNA) where: Base-Base interactions energy: -390.950 where: short stacking energy: -142.014 Base-Backbone interact. energy: 0.687 local terms energy: -140.864421 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -38.298 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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -515.459046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.459046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.808254 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -139.672 Base-Backbone interact. energy: 1.221 local terms energy: -136.008805 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -42.310 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: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -519.464572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.464572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.890025 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.688 local terms energy: -142.057824 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -507.028041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.028041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.764165 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.348 local terms energy: -133.214501 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -489.757952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.757952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.497971 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.268 local terms energy: -126.685961 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -35.516 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: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -601.824124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009487 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.016 local terms energy: -164.495081 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.365 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -599.020737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.020737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.201560 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.005 local terms energy: -164.261578 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -580.083227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512194 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.124 local terms energy: -156.681321 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -584.946401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.946401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449823 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.122 local terms energy: -159.355736 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.650 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -553.830361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.562504 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -156.305 Base-Backbone interact. energy: 3.830 local terms energy: -139.451121 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -39.613 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -537.694726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.694726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.468102 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.416 local terms energy: -149.447824 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -40.911 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -524.386840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.064749 (E_RNA) where: Base-Base interactions energy: -380.604 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.186 local terms energy: -144.728604 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -523.547970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.547970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.784854 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -143.158 Base-Backbone interact. energy: 0.731 local terms energy: -141.069278 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -40.876 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -498.027803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.027803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.484189 (E_RNA) where: Base-Base interactions energy: -371.561 where: short stacking energy: -133.541 Base-Backbone interact. energy: -0.837 local terms energy: -128.085647 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -467.098571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.098571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.324356 (E_RNA) where: Base-Base interactions energy: -356.678 where: short stacking energy: -133.121 Base-Backbone interact. energy: 1.207 local terms energy: -116.852930 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -31.862 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -597.229037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432136 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.004 local terms energy: -163.215357 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.558 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -593.051544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.051544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.516933 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.001 local terms energy: -165.640432 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -587.948213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.194966 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -164.061 Base-Backbone interact. energy: 1.145 local terms energy: -158.465854 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -579.959103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.266213 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.002 local terms energy: -152.789697 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.936 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -552.241196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.241196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.595115 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.292 local terms energy: -149.463804 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -533.302908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.739419 (E_RNA) where: Base-Base interactions energy: -391.744 where: short stacking energy: -141.538 Base-Backbone interact. energy: 0.002 local terms energy: -141.997614 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -522.108978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.108978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.580239 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -150.008 Base-Backbone interact. energy: 0.478 local terms energy: -133.431181 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.471 (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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -496.721173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.721173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074096 (E_RNA) where: Base-Base interactions energy: -363.747 where: short stacking energy: -136.744 Base-Backbone interact. energy: 0.456 local terms energy: -141.474463 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -509.240367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.107602 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -139.794 Base-Backbone interact. energy: 3.064 local terms energy: -139.019228 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -477.184850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.184850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.661538 (E_RNA) where: Base-Base interactions energy: -363.483 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.456 local terms energy: -118.722871 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 5.477 (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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -591.741027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854490 (E_RNA) where: Base-Base interactions energy: -424.065 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.001 local terms energy: -167.787827 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -591.305297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.305297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.765274 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.122 local terms energy: -160.640552 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -591.299047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.630237 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.006 local terms energy: -170.003536 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -588.348988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.348988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841275 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.042 local terms energy: -162.999475 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -541.478831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.478831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381174 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.527 local terms energy: -134.793580 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -38.943 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: 299 Temperature: 1.150000 Total energy: -533.304557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.941921 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.211 local terms energy: -136.978994 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -532.514591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.514591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.489192 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.160 local terms energy: -144.100130 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -503.959267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.959267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.812901 (E_RNA) where: Base-Base interactions energy: -373.004 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.236 local terms energy: -133.616875 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 2.854 (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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -494.726397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.726397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.515883 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.584 local terms energy: -109.558983 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -471.957844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.957844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.223735 (E_RNA) where: Base-Base interactions energy: -357.835 where: short stacking energy: -128.570 Base-Backbone interact. energy: 1.016 local terms energy: -116.404894 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -598.155268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.155268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.469759 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.001 local terms energy: -156.494730 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -576.289225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911479 (E_RNA) where: Base-Base interactions energy: -424.817 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.128 local terms energy: -151.966423 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -47.690 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: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -585.869140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.213651 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.283 local terms energy: -167.920341 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -585.029392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.029392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.502458 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.265 local terms energy: -156.562674 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -544.656052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.656052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.093936 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.265 local terms energy: -136.908202 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -528.220887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.220887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.512251 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -142.045 Base-Backbone interact. energy: -2.455 local terms energy: -139.820044 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -508.619324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.619324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.320733 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.623 local terms energy: -123.110947 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -36.756 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: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -506.439002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.439002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.683709 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -139.082 Base-Backbone interact. energy: 2.930 local terms energy: -127.114942 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -38.834 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -501.980353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.980353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.253093 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -144.146 Base-Backbone interact. energy: -1.005 local terms energy: -125.874819 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.461 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -477.159515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.159515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.246681 (E_RNA) where: Base-Base interactions energy: -346.674 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.412 local terms energy: -131.160976 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -608.449287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.449287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.771382 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.004 local terms energy: -162.466750 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -52.617 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -597.585808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.585808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.096129 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.001 local terms energy: -168.382862 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -575.134381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.134381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414948 (E_RNA) where: Base-Base interactions energy: -420.069 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.044 local terms energy: -155.301190 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -542.207207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.003942 (E_RNA) where: Base-Base interactions energy: -405.442 where: short stacking energy: -145.174 Base-Backbone interact. energy: 0.711 local terms energy: -140.273186 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -35.055 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -572.957220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.247023 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.001 local terms energy: -151.273111 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -529.287235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.287235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.470511 (E_RNA) where: Base-Base interactions energy: -392.965 where: short stacking energy: -139.340 Base-Backbone interact. energy: -1.212 local terms energy: -135.293312 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -523.105074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.105074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.105695 (E_RNA) where: Base-Base interactions energy: -371.560 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.303 local terms energy: -152.242298 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -513.175386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.134244 (E_RNA) where: Base-Base interactions energy: -391.685 where: short stacking energy: -141.900 Base-Backbone interact. energy: 0.121 local terms energy: -123.570273 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -490.118010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.118010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.120490 (E_RNA) where: Base-Base interactions energy: -376.262 where: short stacking energy: -134.684 Base-Backbone interact. energy: 1.175 local terms energy: -116.033733 where: bonds (distance) C4'-P energy: -8.264 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -490.292245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.292245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.817142 (E_RNA) where: Base-Base interactions energy: -378.100 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.275 local terms energy: -112.442060 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -34.741 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -596.802621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.802621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900984 (E_RNA) where: Base-Base interactions energy: -436.077 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.003 local terms energy: -160.820981 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -593.937996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.937996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675885 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.042 local terms energy: -169.368033 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.738 (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: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -546.740969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.740969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.291559 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -144.856 Base-Backbone interact. energy: 0.340 local terms energy: -143.816879 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -41.774 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: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -564.097977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.332376 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.017 local terms energy: -149.891085 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.846 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -548.445792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028637 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.323 local terms energy: -147.171047 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -564.805924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.805924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.245646 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.123 local terms energy: -155.855129 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -520.787851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.529165 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -136.958 Base-Backbone interact. energy: -1.748 local terms energy: -135.398339 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -510.505979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.505979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.635856 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -135.893 Base-Backbone interact. energy: -0.216 local terms energy: -139.101761 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -495.087696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.087696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.098373 (E_RNA) where: Base-Base interactions energy: -367.571 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.151 local terms energy: -129.375705 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -489.893352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.893352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.043362 (E_RNA) where: Base-Base interactions energy: -358.539 where: short stacking energy: -131.664 Base-Backbone interact. energy: 0.984 local terms energy: -134.488502 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -42.322 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: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -600.248997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.248997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356615 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.042 local terms energy: -166.982589 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -597.182601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397856 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.001 local terms energy: -171.129060 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -552.892024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.892024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472153 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.521 local terms energy: -153.938938 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -572.118181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.118181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284249 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.002 local terms energy: -153.524516 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -544.716421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.716421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.614586 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.081 local terms energy: -139.724727 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -528.372487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.372487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.731778 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.938 local terms energy: -132.746516 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 4.359 (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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -561.142860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.142860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.332884 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.007 local terms energy: -139.680911 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -497.530278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.530278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.013805 (E_RNA) where: Base-Base interactions energy: -363.664 where: short stacking energy: -136.546 Base-Backbone interact. energy: 1.852 local terms energy: -138.658744 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -483.315062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.315062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.865866 (E_RNA) where: Base-Base interactions energy: -355.946 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.453 local terms energy: -131.466007 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -492.259148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.259148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.523086 (E_RNA) where: Base-Base interactions energy: -362.243 where: short stacking energy: -129.054 Base-Backbone interact. energy: 0.979 local terms energy: -134.259120 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -37.675 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -597.394760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.717046 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.001 local terms energy: -164.706568 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.468 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -595.791385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.791385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896408 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.001 local terms energy: -159.434474 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -580.219302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444372 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.028 local terms energy: -156.815906 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -545.139301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.139301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626911 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -139.926 Base-Backbone interact. energy: -0.616 local terms energy: -154.743561 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -531.716720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.716720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.876021 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.112 local terms energy: -146.901263 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -535.802053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.802053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.297426 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.481 local terms energy: -144.047486 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.210309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493519 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.138 local terms energy: -155.528232 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -500.640695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.640695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.485237 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -134.124 Base-Backbone interact. energy: -1.307 local terms energy: -126.255214 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -488.173083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.127359 (E_RNA) where: Base-Base interactions energy: -359.101 where: short stacking energy: -123.802 Base-Backbone interact. energy: 2.099 local terms energy: -133.124722 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.055 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -483.352064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.352064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.745241 (E_RNA) where: Base-Base interactions energy: -359.176 where: short stacking energy: -122.848 Base-Backbone interact. energy: -0.515 local terms energy: -126.054301 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -598.988034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442353 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.002 local terms energy: -166.296918 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.535 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: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -596.353806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.353806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774226 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.001 local terms energy: -170.329060 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -587.204751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.442710 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.125 local terms energy: -157.119368 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -546.525473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.525473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.159577 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -154.849 Base-Backbone interact. energy: 0.562 local terms energy: -138.651087 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -551.102975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.102975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.777469 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.412 local terms energy: -137.430032 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -40.242 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -569.615500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990641 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.042 local terms energy: -148.802611 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -524.984148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.984148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.695215 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -147.561 Base-Backbone interact. energy: 0.504 local terms energy: -132.089612 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -41.666 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -499.743985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.743985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.292139 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.674 local terms energy: -123.771727 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -489.297657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.297657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.376252 (E_RNA) where: Base-Base interactions energy: -369.838 where: short stacking energy: -136.195 Base-Backbone interact. energy: 0.121 local terms energy: -120.659385 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -34.984 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -498.433427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.433427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.810298 (E_RNA) where: Base-Base interactions energy: -381.963 where: short stacking energy: -141.583 Base-Backbone interact. energy: -0.516 local terms energy: -117.331337 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 1.377 (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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -608.593803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.593803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.948824 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.189 local terms energy: -167.790740 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.836 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -585.873776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576547 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.002 local terms energy: -154.165887 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.824 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: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -555.397837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.397837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.066937 (E_RNA) where: Base-Base interactions energy: -411.291 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.445 local terms energy: -144.331083 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -582.985941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.985941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.372011 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.002 local terms energy: -161.406212 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -574.787947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.787947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260204 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.000 local terms energy: -155.424918 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -537.530135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.530135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.106328 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -146.376 Base-Backbone interact. energy: 0.137 local terms energy: -140.527456 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -530.209633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.209633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.790527 (E_RNA) where: Base-Base interactions energy: -388.859 where: short stacking energy: -143.179 Base-Backbone interact. energy: -0.118 local terms energy: -141.813289 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -487.659915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.659915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.979569 (E_RNA) where: Base-Base interactions energy: -372.380 where: short stacking energy: -133.026 Base-Backbone interact. energy: 0.638 local terms energy: -120.238054 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -39.747 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -511.985485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.985485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.655916 (E_RNA) where: Base-Base interactions energy: -381.279 where: short stacking energy: -134.713 Base-Backbone interact. energy: 0.341 local terms energy: -132.717880 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -40.602 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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -477.081200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.081200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.761008 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.646 local terms energy: -113.069782 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -601.431486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553602 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.062 local terms energy: -162.878742 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -566.012894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.219996 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.300 local terms energy: -149.677711 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -582.922545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.054890 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.001 local terms energy: -163.719384 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -585.781586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.781586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831618 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.007 local terms energy: -154.581536 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -578.409426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.409426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.540224 (E_RNA) where: Base-Base interactions energy: -419.550 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.004 local terms energy: -158.986577 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -540.480541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.480541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.302346 (E_RNA) where: Base-Base interactions energy: -388.928 where: short stacking energy: -140.981 Base-Backbone interact. energy: 1.969 local terms energy: -155.342822 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -41.138 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -528.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.161642 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.652 local terms energy: -144.917219 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -499.009365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.009365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.424829 (E_RNA) where: Base-Base interactions energy: -374.629 where: short stacking energy: -136.167 Base-Backbone interact. energy: 2.989 local terms energy: -134.784908 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 7.415 (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: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -477.746512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.746512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.177704 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.633 local terms energy: -127.143622 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 5.431 (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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -473.607497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.607497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.757583 (E_RNA) where: Base-Base interactions energy: -353.444 where: short stacking energy: -137.886 Base-Backbone interact. energy: 0.048 local terms energy: -122.361562 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -36.692 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -599.799370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073576 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.003 local terms energy: -161.939337 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.199 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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -567.447782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.447782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.463540 (E_RNA) where: Base-Base interactions energy: -417.943 where: short stacking energy: -152.282 Base-Backbone interact. energy: -1.011 local terms energy: -148.510100 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -584.731611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.731611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008194 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.187 local terms energy: -157.184103 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -49.732 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -596.024218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144375 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.042 local terms energy: -161.797402 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -573.106622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505222 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.002 local terms energy: -160.615947 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -538.781971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.781971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.771145 (E_RNA) where: Base-Base interactions energy: -405.449 where: short stacking energy: -146.580 Base-Backbone interact. energy: -1.083 local terms energy: -133.239322 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.989 (S_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: 308 Temperature: 1.200000 Total energy: -528.196706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.196706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.686692 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -140.124 Base-Backbone interact. energy: -0.108 local terms energy: -137.246970 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -495.420121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.420121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.237030 (E_RNA) where: Base-Base interactions energy: -371.116 where: short stacking energy: -138.418 Base-Backbone interact. energy: 0.995 local terms energy: -126.116050 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -451.169466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.169466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.377783 (E_RNA) where: Base-Base interactions energy: -349.358 where: short stacking energy: -122.065 Base-Backbone interact. energy: -0.239 local terms energy: -106.781230 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -467.030350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.030350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.187439 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -133.463 Base-Backbone interact. energy: -0.527 local terms energy: -120.373875 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -599.492097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816953 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.043 local terms energy: -166.496830 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -51.626 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -588.761678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983727 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.001 local terms energy: -166.107045 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -556.306657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621344 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.165 local terms energy: -148.084836 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -39.787 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -583.781474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.781474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.314312 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.010 local terms energy: -167.914592 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -52.910 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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -576.874349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067497 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.002 local terms energy: -147.964886 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -537.147897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.690679 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -146.985 Base-Backbone interact. energy: 1.065 local terms energy: -143.970436 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -535.351467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.351467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.701203 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -139.948 Base-Backbone interact. energy: 0.242 local terms energy: -134.974498 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -37.385 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -487.671901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.671901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.329237 (E_RNA) where: Base-Base interactions energy: -368.603 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.842 local terms energy: -120.884161 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 2.657 (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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -493.260760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.260760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701790 (E_RNA) where: Base-Base interactions energy: -367.477 where: short stacking energy: -135.888 Base-Backbone interact. energy: -0.040 local terms energy: -127.185215 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -486.800586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.800586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.722452 (E_RNA) where: Base-Base interactions energy: -365.883 where: short stacking energy: -130.213 Base-Backbone interact. energy: 0.643 local terms energy: -122.482999 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -35.170 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: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -598.839573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007027 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.032 local terms energy: -165.965770 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -49.311 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -592.924261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177892 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.176 local terms energy: -164.871595 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -590.017362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416286 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.001 local terms energy: -162.446557 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -549.108233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.108233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.760518 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -152.547 Base-Backbone interact. energy: 2.508 local terms energy: -138.993433 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -39.524 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: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -576.999295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.255569 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.414 local terms energy: -153.993894 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -522.989592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.989592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.612474 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -138.274 Base-Backbone interact. energy: 1.429 local terms energy: -143.495251 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -534.687598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.687598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.173082 (E_RNA) where: Base-Base interactions energy: -394.779 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.470 local terms energy: -139.924903 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -490.677138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.677138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.899567 (E_RNA) where: Base-Base interactions energy: -363.329 where: short stacking energy: -136.881 Base-Backbone interact. energy: -0.492 local terms energy: -128.078494 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -484.339692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.339692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.212677 (E_RNA) where: Base-Base interactions energy: -360.515 where: short stacking energy: -134.107 Base-Backbone interact. energy: 0.637 local terms energy: -129.093390 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -476.669327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.669327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.323183 (E_RNA) where: Base-Base interactions energy: -352.872 where: short stacking energy: -125.807 Base-Backbone interact. energy: 1.460 local terms energy: -127.912046 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -595.224345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753154 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.599 local terms energy: -157.551459 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.914 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -585.050655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173191 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.004 local terms energy: -152.326147 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -49.859 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -580.392792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455268 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.003 local terms energy: -150.159179 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -50.302 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -585.930096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.299538 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.002 local terms energy: -152.218720 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -541.073462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.073462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.496044 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -148.290 Base-Backbone interact. energy: 4.602 local terms energy: -154.173121 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -42.503 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -530.907139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.907139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.742371 (E_RNA) where: Base-Base interactions energy: -390.377 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.606 local terms energy: -140.759237 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -41.892 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -516.580648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.339337 (E_RNA) where: Base-Base interactions energy: -370.145 where: short stacking energy: -135.020 Base-Backbone interact. energy: -0.246 local terms energy: -147.974494 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -496.580556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.580556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.798275 (E_RNA) where: Base-Base interactions energy: -379.456 where: short stacking energy: -145.668 Base-Backbone interact. energy: -1.071 local terms energy: -120.271466 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -484.840657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.840657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.474762 (E_RNA) where: Base-Base interactions energy: -354.612 where: short stacking energy: -128.388 Base-Backbone interact. energy: -1.083 local terms energy: -131.779789 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -38.588 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -507.291349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.291349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.430916 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -138.985 Base-Backbone interact. energy: 2.313 local terms energy: -133.219532 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -599.860195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.860195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976436 (E_RNA) where: Base-Base interactions energy: -439.735 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.001 local terms energy: -161.430139 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -596.135130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.253910 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.045 local terms energy: -167.872388 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -591.790907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.283164 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.239 local terms energy: -164.530769 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -51.750 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -573.811214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049937 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.239 local terms energy: -154.114499 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -539.478783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.478783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.135140 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.136 local terms energy: -138.755485 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -528.195429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.636194 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -139.928 Base-Backbone interact. energy: -1.356 local terms energy: -146.160182 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -41.575 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: 312 Temperature: 1.200000 Total energy: -516.115511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.115511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.550460 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -136.677 Base-Backbone interact. energy: 1.967 local terms energy: -134.798923 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -494.997234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.997234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.176333 (E_RNA) where: Base-Base interactions energy: -371.333 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.987 local terms energy: -123.856169 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -35.939 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -490.248723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.248723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792286 (E_RNA) where: Base-Base interactions energy: -347.153 where: short stacking energy: -132.535 Base-Backbone interact. energy: -1.417 local terms energy: -144.222205 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -473.030368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.030368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.785366 (E_RNA) where: Base-Base interactions energy: -351.797 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.382 local terms energy: -124.606607 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -36.711 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -608.490080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.606584 (E_RNA) where: Base-Base interactions energy: -442.283 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.003 local terms energy: -166.844021 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -598.760689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219579 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.000 local terms energy: -166.693031 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.212 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: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -600.447103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.447103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627118 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.002 local terms energy: -165.066927 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -574.127042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.432248 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.041 local terms energy: -153.437485 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -533.459382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.459382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.874821 (E_RNA) where: Base-Base interactions energy: -384.726 where: short stacking energy: -137.859 Base-Backbone interact. energy: 1.534 local terms energy: -152.682083 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -531.660500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.660500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.574348 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.041 local terms energy: -144.572243 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -533.481282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.758098 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.355 local terms energy: -130.959038 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -498.597370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.597370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.092037 (E_RNA) where: Base-Base interactions energy: -361.894 where: short stacking energy: -131.574 Base-Backbone interact. energy: 2.457 local terms energy: -141.654707 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -490.483417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.483417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.002199 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -134.147 Base-Backbone interact. energy: 4.770 local terms energy: -132.246349 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -458.079470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.079470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.797841 (E_RNA) where: Base-Base interactions energy: -338.879 where: short stacking energy: -122.306 Base-Backbone interact. energy: 3.032 local terms energy: -127.950581 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -33.869 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: 314 Temperature: 0.900000 Total energy: -597.139779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.139779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235455 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.043 local terms energy: -166.483114 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -589.672921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130223 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.001 local terms energy: -170.985630 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -599.008301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.008301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371604 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.002 local terms energy: -171.996123 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -580.418999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.418999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628453 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.580 local terms energy: -157.567835 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -543.080188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.080188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448404 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -149.406 Base-Backbone interact. energy: 0.656 local terms energy: -140.931825 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -41.434 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -529.189543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.189543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333209 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -141.199 Base-Backbone interact. energy: -0.240 local terms energy: -133.476276 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -502.382161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.382161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.951839 (E_RNA) where: Base-Base interactions energy: -366.591 where: short stacking energy: -122.368 Base-Backbone interact. energy: 0.961 local terms energy: -138.321512 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -39.352 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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -505.677191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.677191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.846272 (E_RNA) where: Base-Base interactions energy: -371.377 where: short stacking energy: -143.090 Base-Backbone interact. energy: -1.180 local terms energy: -136.289463 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -479.211102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.211102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.110099 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -126.640 Base-Backbone interact. energy: 3.383 local terms energy: -118.646531 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -30.881 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: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -459.930248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.930248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.424413 (E_RNA) where: Base-Base interactions energy: -349.304 where: short stacking energy: -132.922 Base-Backbone interact. energy: 1.109 local terms energy: -121.229413 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -602.279410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.279410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436229 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.006 local terms energy: -165.490149 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -51.388 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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -592.598765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.925922 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -160.202775 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -585.562105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.562105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.955462 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.001 local terms energy: -165.521501 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -547.385844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.385844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.662682 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -151.469 Base-Backbone interact. energy: 2.357 local terms energy: -143.917473 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -580.761361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.180161 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.415 local terms energy: -162.011279 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -522.229695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.229695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.329618 (E_RNA) where: Base-Base interactions energy: -383.717 where: short stacking energy: -135.848 Base-Backbone interact. energy: 0.363 local terms energy: -139.976171 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -40.552 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: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -506.181497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.181497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.609180 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.072 local terms energy: -121.501360 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -501.144670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.144670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.873437 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.059 local terms energy: -115.204521 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.854 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -473.943419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.943419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.606784 (E_RNA) where: Base-Base interactions energy: -349.270 where: short stacking energy: -129.723 Base-Backbone interact. energy: -1.268 local terms energy: -129.068064 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -480.318352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.516062 (E_RNA) where: Base-Base interactions energy: -359.177 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.745 local terms energy: -121.594662 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -35.393 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -602.587957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.883564 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.001 local terms energy: -165.064935 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -603.861644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.052981 (E_RNA) where: Base-Base interactions energy: -436.938 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.368 local terms energy: -166.746888 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.545 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -565.520024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.520024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.065546 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -148.162 Base-Backbone interact. energy: -1.824 local terms energy: -153.737508 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -570.104985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.104985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235195 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.043 local terms energy: -151.356748 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -582.802612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202948 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.003 local terms energy: -156.531553 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -530.513613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.513613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.095572 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.659 local terms energy: -140.770249 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -536.336892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.336892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.583822 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.306 local terms energy: -132.012300 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -503.706377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.706377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.064152 (E_RNA) where: Base-Base interactions energy: -381.207 where: short stacking energy: -138.517 Base-Backbone interact. energy: 2.366 local terms energy: -126.245174 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -488.933064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.933064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.908709 (E_RNA) where: Base-Base interactions energy: -364.486 where: short stacking energy: -135.252 Base-Backbone interact. energy: 2.426 local terms energy: -128.848652 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -36.289 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -482.731337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.731337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.147618 (E_RNA) where: Base-Base interactions energy: -343.528 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.108 local terms energy: -141.511266 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -602.199799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.199799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.294546 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.003 local terms energy: -166.535941 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -573.180099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.180099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.383693 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -154.843 Base-Backbone interact. energy: 0.722 local terms energy: -152.248951 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -39.600 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -594.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683302 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.003 local terms energy: -166.198966 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -590.444085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981134 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.004 local terms energy: -161.383312 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -564.930143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.930143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450811 (E_RNA) where: Base-Base interactions energy: -420.503 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.010 local terms energy: -148.681739 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -522.168382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.168382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.230203 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.442 local terms energy: -141.464240 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -36.064 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: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -514.631570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.631570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.649510 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -143.343 Base-Backbone interact. energy: -1.184 local terms energy: -134.607375 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -36.913 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: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -515.074598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.074598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.950272 (E_RNA) where: Base-Base interactions energy: -379.946 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.661 local terms energy: -135.343400 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -38.416 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: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -496.880009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.880009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.199394 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -128.916 Base-Backbone interact. energy: 3.145 local terms energy: -141.149244 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -498.178670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.178670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.852104 (E_RNA) where: Base-Base interactions energy: -363.254 where: short stacking energy: -133.862 Base-Backbone interact. energy: 2.442 local terms energy: -139.040683 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -602.727148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.727148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.192930 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.239 local terms energy: -169.657408 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -555.481959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.481959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151084 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.476 local terms energy: -150.515924 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -42.024 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -581.387909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.387909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.682459 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.001 local terms energy: -160.549089 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -568.762153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.234371 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.076 local terms energy: -155.081288 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -558.910743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.015224 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -156.725 Base-Backbone interact. energy: 0.115 local terms energy: -142.410435 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.915 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -522.830839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.830839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.247956 (E_RNA) where: Base-Base interactions energy: -393.388 where: short stacking energy: -141.869 Base-Backbone interact. energy: 2.930 local terms energy: -132.789250 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -508.521031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.521031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.222348 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -143.028 Base-Backbone interact. energy: 0.028 local terms energy: -127.979785 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -39.709 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -495.657932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.657932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196055 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -132.761 Base-Backbone interact. energy: 1.780 local terms energy: -123.937983 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -35.473 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -498.928864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.928864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.137868 (E_RNA) where: Base-Base interactions energy: -364.309 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.236 local terms energy: -138.592602 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -482.272612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.272612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.665418 (E_RNA) where: Base-Base interactions energy: -365.558 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.218 local terms energy: -117.888769 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -595.499567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.499567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898748 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.001 local terms energy: -171.515459 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -590.799455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.799455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.122346 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.019 local terms energy: -165.416784 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -51.529 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -555.914243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712417 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -150.990 Base-Backbone interact. energy: 1.547 local terms energy: -143.765732 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -39.899 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: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -578.253797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805578 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.009 local terms energy: -157.659811 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -580.240439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.240439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706055 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.004 local terms energy: -157.582100 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -533.183949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.183949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.770700 (E_RNA) where: Base-Base interactions energy: -386.336 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.802 local terms energy: -147.632907 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -41.976 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -523.359955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.359955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.882726 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -142.733 Base-Backbone interact. energy: -0.605 local terms energy: -127.842737 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -480.892073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.850887 (E_RNA) where: Base-Base interactions energy: -353.232 where: short stacking energy: -122.697 Base-Backbone interact. energy: 4.610 local terms energy: -134.228936 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.959 (S_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: 319 Temperature: 1.300000 Total energy: -498.648469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.648469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.088619 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -131.415 Base-Backbone interact. energy: -0.488 local terms energy: -136.298750 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.580 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -482.662549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.662549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.506017 (E_RNA) where: Base-Base interactions energy: -362.520 where: short stacking energy: -134.245 Base-Backbone interact. energy: -0.242 local terms energy: -121.744541 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -604.014234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.014234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234213 (E_RNA) where: Base-Base interactions energy: -441.034 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.831 local terms energy: -162.369729 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -50.092 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -597.596272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.596272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.720572 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.002 local terms energy: -171.226125 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -577.539344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.539344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.743258 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.212 local terms energy: -157.362824 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -554.010634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.010634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222346 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -146.322 Base-Backbone interact. energy: -1.517 local terms energy: -148.595701 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -576.307170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.307170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381385 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.212 local terms energy: -157.230969 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -522.928145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.928145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.315600 (E_RNA) where: Base-Base interactions energy: -378.901 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.723 local terms energy: -144.692100 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -37.826 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: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -513.241025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.241025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.396938 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -143.626 Base-Backbone interact. energy: -1.678 local terms energy: -129.442147 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -37.327 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -478.757473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.757473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.824725 (E_RNA) where: Base-Base interactions energy: -354.119 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.273 local terms energy: -129.432768 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 5.067 (S_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: 320 Temperature: 1.300000 Total energy: -476.958262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.958262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.190625 (E_RNA) where: Base-Base interactions energy: -357.209 where: short stacking energy: -121.720 Base-Backbone interact. energy: -0.654 local terms energy: -122.327302 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 3.232 (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: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -491.316896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.316896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.335196 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -133.878 Base-Backbone interact. energy: 0.448 local terms energy: -139.288866 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -597.647916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.647916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681798 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.000 local terms energy: -161.240391 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -590.600434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.600434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397980 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.005 local terms energy: -166.676205 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.562 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: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -585.716551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320629 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.019 local terms energy: -159.624026 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -48.227 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -575.565464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.750718 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.001 local terms energy: -145.269252 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -519.031899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.031899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.196963 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -139.142 Base-Backbone interact. energy: -1.829 local terms energy: -144.953932 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -37.294 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -533.824382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.824382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.740619 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -143.548 Base-Backbone interact. energy: -0.998 local terms energy: -133.922589 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -39.112 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -525.872254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.872254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.628225 (E_RNA) where: Base-Base interactions energy: -389.591 where: short stacking energy: -140.028 Base-Backbone interact. energy: -1.217 local terms energy: -135.820328 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -41.603 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -478.694870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.694870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.844347 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -130.886 Base-Backbone interact. energy: 0.034 local terms energy: -135.927164 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 9.149 (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: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -483.534130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.534130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.009911 (E_RNA) where: Base-Base interactions energy: -354.950 where: short stacking energy: -130.095 Base-Backbone interact. energy: 2.584 local terms energy: -133.644018 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -35.458 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -481.650324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.650324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.288660 (E_RNA) where: Base-Base interactions energy: -359.681 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.304 local terms energy: -128.303874 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -599.807231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232444 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.001 local terms energy: -169.119281 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -599.097050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154260 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.157 local terms energy: -171.002168 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.276 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -586.045953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395268 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.004 local terms energy: -154.139621 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -49.199 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -577.434056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.434056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.680084 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.001 local terms energy: -162.174522 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.977 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -545.235950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.235950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.137612 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.360 local terms energy: -142.691180 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -42.759 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: 322 Temperature: 1.150000 Total energy: -531.420766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.420766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.580930 (E_RNA) where: Base-Base interactions energy: -397.808 where: short stacking energy: -143.114 Base-Backbone interact. energy: 3.883 local terms energy: -141.656423 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -508.655800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.729580 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.674 local terms energy: -124.519332 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -35.803 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: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -514.903078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.903078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861943 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -136.771 Base-Backbone interact. energy: -2.009 local terms energy: -126.328661 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -38.643 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: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -487.836934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.836934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.712354 (E_RNA) where: Base-Base interactions energy: -360.825 where: short stacking energy: -136.677 Base-Backbone interact. energy: 0.482 local terms energy: -129.368881 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 1.875 (S_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: 322 Temperature: 1.350000 Total energy: -485.786507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.786507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.712910 (E_RNA) where: Base-Base interactions energy: -358.742 where: short stacking energy: -128.125 Base-Backbone interact. energy: -0.495 local terms energy: -128.476309 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -606.680828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.680828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.809867 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.001 local terms energy: -164.729159 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -51.958 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -590.515304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.677875 (E_RNA) where: Base-Base interactions energy: -431.618 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.004 local terms energy: -159.507357 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -579.264855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.264855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.457611 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.005 local terms energy: -153.387084 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -583.597117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741707 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.001 local terms energy: -154.503843 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -546.372461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.372461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.254641 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -147.616 Base-Backbone interact. energy: -1.207 local terms energy: -150.623221 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -527.219363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.125826 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.733 local terms energy: -132.453214 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -491.531475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.531475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.461529 (E_RNA) where: Base-Base interactions energy: -369.508 where: short stacking energy: -139.048 Base-Backbone interact. energy: -0.150 local terms energy: -123.802859 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -516.501339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.501339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.254985 (E_RNA) where: Base-Base interactions energy: -370.147 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.031 local terms energy: -147.077304 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -44.004 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -491.702821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.702821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.724037 (E_RNA) where: Base-Base interactions energy: -361.114 where: short stacking energy: -133.184 Base-Backbone interact. energy: 3.885 local terms energy: -136.494873 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -472.164342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.164342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.228397 (E_RNA) where: Base-Base interactions energy: -359.023 where: short stacking energy: -124.792 Base-Backbone interact. energy: 0.506 local terms energy: -118.711489 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -603.530001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.530001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.601110 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.001 local terms energy: -172.416382 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -585.100351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.324137 (E_RNA) where: Base-Base interactions energy: -424.093 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.122 local terms energy: -162.707446 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -588.114414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.114414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297805 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.512420 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -566.468622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.468622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949025 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.081 local terms energy: -150.184863 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -541.100198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.100198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.898508 (E_RNA) where: Base-Base interactions energy: -400.086 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.642 local terms energy: -141.170981 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -40.759 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -537.933727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.933727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.750751 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -150.694 Base-Backbone interact. energy: 2.959 local terms energy: -139.311411 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -501.586940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.586940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.309290 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.523 local terms energy: -130.105205 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 2.722 (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: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -516.640598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.112310 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.398 local terms energy: -116.472946 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -480.727264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.727264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.951323 (E_RNA) where: Base-Base interactions energy: -346.326 where: short stacking energy: -128.548 Base-Backbone interact. energy: -0.789 local terms energy: -136.836797 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -36.598 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -467.181230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.181230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.884227 (E_RNA) where: Base-Base interactions energy: -357.688 where: short stacking energy: -132.722 Base-Backbone interact. energy: 0.980 local terms energy: -114.176268 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -597.725178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.023104 (E_RNA) where: Base-Base interactions energy: -442.785 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.002 local terms energy: -155.287731 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -594.587889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.587889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794163 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.000 local terms energy: -167.468520 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -584.268254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.603685 (E_RNA) where: Base-Base interactions energy: -425.157 where: short stacking energy: -159.035 Base-Backbone interact. energy: 0.018 local terms energy: -160.272305 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -550.294387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.468242 (E_RNA) where: Base-Base interactions energy: -401.844 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.316 local terms energy: -148.308171 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -565.779867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.403309 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.001 local terms energy: -149.664933 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -526.435917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.435917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.977280 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -145.833 Base-Backbone interact. energy: 0.225 local terms energy: -131.401080 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -36.170 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -512.699468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.699468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.138145 (E_RNA) where: Base-Base interactions energy: -393.292 where: short stacking energy: -146.601 Base-Backbone interact. energy: 0.273 local terms energy: -125.119308 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -511.972845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.972845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.539363 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.196 local terms energy: -148.544583 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -489.932239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.932239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.328842 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -147.065 Base-Backbone interact. energy: 5.590 local terms energy: -119.251703 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 1.397 (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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -474.455813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.455813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.941677 (E_RNA) where: Base-Base interactions energy: -356.111 where: short stacking energy: -126.329 Base-Backbone interact. energy: -0.802 local terms energy: -120.028375 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -599.223134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.223134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.481180 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.001 local terms energy: -167.916051 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -51.538 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -601.762872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.864056 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.412 local terms energy: -165.698693 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -573.058507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.058507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350389 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.058 local terms energy: -153.600302 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -545.644759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.644759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.712340 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -143.919 Base-Backbone interact. energy: 0.887 local terms energy: -154.187127 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -532.335591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.335591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.257087 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -151.439 Base-Backbone interact. energy: 2.480 local terms energy: -140.972890 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -37.765 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -574.836205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072648 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.010 local terms energy: -155.040262 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.116 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -502.883759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.883759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.801984 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -130.774 Base-Backbone interact. energy: -1.418 local terms energy: -135.294547 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -502.361369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.361369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.995038 (E_RNA) where: Base-Base interactions energy: -382.389 where: short stacking energy: -144.547 Base-Backbone interact. energy: -0.407 local terms energy: -121.199699 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -478.436230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.436230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.211969 (E_RNA) where: Base-Base interactions energy: -359.073 where: short stacking energy: -131.020 Base-Backbone interact. energy: -0.492 local terms energy: -122.646318 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -34.106 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -477.881369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.881369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.112183 (E_RNA) where: Base-Base interactions energy: -355.342 where: short stacking energy: -131.562 Base-Backbone interact. energy: -0.429 local terms energy: -124.341452 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -605.116105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.116105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.405886 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.000 local terms energy: -164.626038 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -51.940 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -584.839566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.839566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.124516 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.053 local terms energy: -151.489889 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -49.783 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -586.409669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.409669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537746 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.001 local terms energy: -151.434291 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -545.585525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.585525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.642688 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.350 local terms energy: -141.191132 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -542.914733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.914733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.390135 (E_RNA) where: Base-Base interactions energy: -405.587 where: short stacking energy: -148.726 Base-Backbone interact. energy: -1.004 local terms energy: -136.799878 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -39.570 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -555.352762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.478290 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.307 local terms energy: -142.981810 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -522.540890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.540890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.233789 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -150.906 Base-Backbone interact. energy: 1.722 local terms energy: -122.217109 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -41.409 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: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -517.225142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.225142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.278093 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -148.176 Base-Backbone interact. energy: 0.856 local terms energy: -123.446174 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -484.585403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.585403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.283773 (E_RNA) where: Base-Base interactions energy: -355.323 where: short stacking energy: -134.525 Base-Backbone interact. energy: 0.064 local terms energy: -139.025112 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 9.698 (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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -480.424923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.424923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.509942 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.252 local terms energy: -131.143669 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 3.085 (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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -601.270275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426424 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.002 local terms energy: -171.235225 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -593.700325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089761 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.004 local terms energy: -162.507852 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -561.289325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.353216 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.341 local terms energy: -150.140330 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -587.419154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726977 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.003 local terms energy: -157.190306 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.358 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: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -576.207044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.207044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346602 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.007 local terms energy: -155.873556 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -531.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.397079 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.291 local terms energy: -137.043176 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -532.261212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.261212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.282919 (E_RNA) where: Base-Base interactions energy: -398.246 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.562 local terms energy: -134.474424 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -500.738419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.738419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950997 (E_RNA) where: Base-Base interactions energy: -369.263 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.795 local terms energy: -133.892436 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -464.958051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.958051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.059683 (E_RNA) where: Base-Base interactions energy: -346.305 where: short stacking energy: -123.095 Base-Backbone interact. energy: -0.384 local terms energy: -124.370559 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -459.029015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.029015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.322909 (E_RNA) where: Base-Base interactions energy: -345.493 where: short stacking energy: -120.554 Base-Backbone interact. energy: 1.628 local terms energy: -118.458356 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -599.869586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.869586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.954818 (E_RNA) where: Base-Base interactions energy: -437.335 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.241 local terms energy: -162.993066 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -602.790227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902922 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.367 local terms energy: -168.262665 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -553.071066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.071066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193457 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.143 local terms energy: -139.612067 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -40.940 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -573.115070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.115070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.330762 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.002 local terms energy: -152.650045 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -578.646927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.646927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991993 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.042 local terms energy: -149.285455 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -544.131422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923515 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.584 local terms energy: -139.419636 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -40.791 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: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -529.855349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.855349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.188008 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -142.369 Base-Backbone interact. energy: 0.293 local terms energy: -131.399780 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -498.472649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.472649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.773555 (E_RNA) where: Base-Base interactions energy: -390.320 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.846 local terms energy: -108.607640 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -474.172176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.172176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.843250 (E_RNA) where: Base-Base interactions energy: -346.965 where: short stacking energy: -127.292 Base-Backbone interact. energy: 1.321 local terms energy: -132.199774 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 3.671 (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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -475.905538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.905538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.364583 (E_RNA) where: Base-Base interactions energy: -357.906 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.676 local terms energy: -122.920382 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -596.060309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.285129 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.127 local terms energy: -162.340914 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -594.084566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.084566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.213393 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.008 local terms energy: -166.282932 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -580.674267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.055094 (E_RNA) where: Base-Base interactions energy: -420.558 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.041 local terms energy: -160.456489 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.006 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -558.837191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.837191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651344 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.540 local terms energy: -145.342852 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -564.540165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829477 (E_RNA) where: Base-Base interactions energy: -417.045 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.001 local terms energy: -147.783719 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -531.909813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.909813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.550427 (E_RNA) where: Base-Base interactions energy: -394.946 where: short stacking energy: -144.501 Base-Backbone interact. energy: 0.693 local terms energy: -140.296974 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -518.063339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.063339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.682252 (E_RNA) where: Base-Base interactions energy: -390.960 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.520 local terms energy: -131.202186 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -511.849913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.849913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.861376 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -141.918 Base-Backbone interact. energy: -1.100 local terms energy: -129.482109 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -467.214092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.214092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.392805 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -131.205 Base-Backbone interact. energy: 0.655 local terms energy: -116.373317 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -456.807153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.807153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.927697 (E_RNA) where: Base-Base interactions energy: -349.811 where: short stacking energy: -130.580 Base-Backbone interact. energy: 0.898 local terms energy: -113.014868 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -603.776787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.928329 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.002 local terms energy: -163.952101 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -591.436644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481873 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -160.482 Base-Backbone interact. energy: -0.001 local terms energy: -159.027507 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -585.003299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.003299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290545 (E_RNA) where: Base-Base interactions energy: -426.545 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.001 local terms energy: -158.745106 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -571.865623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.865623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.467544 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.527 local terms energy: -155.291821 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -549.288690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.288690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.448665 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.744 local terms energy: -145.555264 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -543.728434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.728434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.577460 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -152.355 Base-Backbone interact. energy: 0.669 local terms energy: -141.289586 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -39.926 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -517.607183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.607183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.247272 (E_RNA) where: Base-Base interactions energy: -387.128 where: short stacking energy: -133.222 Base-Backbone interact. energy: 0.620 local terms energy: -131.739315 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -480.826601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.826601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.366319 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -135.011 Base-Backbone interact. energy: 5.065 local terms energy: -120.595021 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -501.614436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.614436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.015236 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -144.409 Base-Backbone interact. energy: -1.706 local terms energy: -123.202493 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -487.924961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.924961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.736280 (E_RNA) where: Base-Base interactions energy: -356.296 where: short stacking energy: -130.458 Base-Backbone interact. energy: 3.262 local terms energy: -136.701616 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -36.999 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -605.947505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.947505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.313475 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.002 local terms energy: -171.093613 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -595.912029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.912029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.016856 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.001 local terms energy: -158.441038 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -584.620435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.787043 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.001 local terms energy: -153.240412 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.249 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: 332 Temperature: 1.050000 Total energy: -577.426961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.426961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.179179 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.003 local terms energy: -157.573961 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.353 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: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -535.582505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.582505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165421 (E_RNA) where: Base-Base interactions energy: -392.519 where: short stacking energy: -139.080 Base-Backbone interact. energy: -1.039 local terms energy: -143.607211 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -537.998645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.998645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.312541 (E_RNA) where: Base-Base interactions energy: -396.169 where: short stacking energy: -141.129 Base-Backbone interact. energy: -0.218 local terms energy: -142.925850 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -530.915561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.915561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250358 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -142.655 Base-Backbone interact. energy: -1.785 local terms energy: -133.758862 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -485.403805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.403805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.783365 (E_RNA) where: Base-Base interactions energy: -357.807 where: short stacking energy: -132.944 Base-Backbone interact. energy: -0.056 local terms energy: -129.932303 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -505.104014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.104014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.469649 (E_RNA) where: Base-Base interactions energy: -381.154 where: short stacking energy: -138.240 Base-Backbone interact. energy: 1.989 local terms energy: -127.304773 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 1.366 (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: 332 Temperature: 1.350000 Total energy: -488.048972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.048972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.804160 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.855 local terms energy: -126.099286 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -602.376618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581566 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.001 local terms energy: -172.484249 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -589.527578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665416 (E_RNA) where: Base-Base interactions energy: -430.089 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.002 local terms energy: -159.575083 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.724 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: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -581.900545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.900545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139718 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.005 local terms energy: -153.585640 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -586.397247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.397247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671127 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.004 local terms energy: -160.697856 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -534.451111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.451111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.734132 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -144.483 Base-Backbone interact. energy: 0.935 local terms energy: -134.869149 where: bonds (distance) C4'-P energy: -9.988 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -522.528153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.528153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325921 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -145.393 Base-Backbone interact. energy: 0.060 local terms energy: -126.980924 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -37.414 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: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -525.787344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.787344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.116194 (E_RNA) where: Base-Base interactions energy: -397.637 where: short stacking energy: -145.224 Base-Backbone interact. energy: 1.082 local terms energy: -132.560741 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -489.112290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.112290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.795321 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -130.577 Base-Backbone interact. energy: 1.362 local terms energy: -120.267841 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -468.796203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.796203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.168439 (E_RNA) where: Base-Base interactions energy: -362.306 where: short stacking energy: -130.755 Base-Backbone interact. energy: -1.030 local terms energy: -110.832199 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -484.087311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.087311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.026012 (E_RNA) where: Base-Base interactions energy: -364.748 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.721 local terms energy: -120.557327 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -599.210109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.372549 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.002 local terms energy: -163.968244 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -606.362598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.362598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.544794 (E_RNA) where: Base-Base interactions energy: -442.334 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.000 local terms energy: -164.210516 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.278 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -593.779476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050118 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.001 local terms energy: -163.184483 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.271 (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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -574.020102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.020102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175191 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.006 local terms energy: -151.716479 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -515.977159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.977159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.410424 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.097 local terms energy: -128.582077 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -514.773007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.773007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.347856 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -136.967 Base-Backbone interact. energy: 0.267 local terms energy: -135.333710 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 1.575 (S_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: 334 Temperature: 1.200000 Total energy: -535.627745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.627745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.449703 (E_RNA) where: Base-Base interactions energy: -388.821 where: short stacking energy: -148.393 Base-Backbone interact. energy: 0.426 local terms energy: -148.055486 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -482.622820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.622820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.160563 (E_RNA) where: Base-Base interactions energy: -359.544 where: short stacking energy: -130.939 Base-Backbone interact. energy: -1.001 local terms energy: -124.615361 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -521.111915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.111915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.403567 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -142.506 Base-Backbone interact. energy: -1.439 local terms energy: -126.062297 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -36.378 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: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -468.814250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.814250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.669892 (E_RNA) where: Base-Base interactions energy: -349.119 where: short stacking energy: -128.167 Base-Backbone interact. energy: 1.321 local terms energy: -123.872443 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.454728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.454728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.639705 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.001 local terms energy: -162.797932 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -50.194 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -593.749503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904705 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.002 local terms energy: -162.350119 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.110 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -587.872069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462719 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.122 local terms energy: -158.813476 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.848 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: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -582.356728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.356728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.815566 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.002 local terms energy: -157.430811 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -51.131 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -536.538145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.862148 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.362 local terms energy: -139.057574 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -38.872 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -536.230788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.230788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.671464 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -142.107 Base-Backbone interact. energy: 1.534 local terms energy: -146.979649 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -507.722530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.944811 (E_RNA) where: Base-Base interactions energy: -380.839 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.981 local terms energy: -127.124550 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -506.039956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.556339 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.473 local terms energy: -113.694490 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -467.205910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.205910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.944679 (E_RNA) where: Base-Base interactions energy: -355.753 where: short stacking energy: -132.017 Base-Backbone interact. energy: 0.009 local terms energy: -115.200349 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 3.739 (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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -454.189526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.189526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.603542 (E_RNA) where: Base-Base interactions energy: -332.587 where: short stacking energy: -119.027 Base-Backbone interact. energy: 2.477 local terms energy: -131.493912 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 7.414 (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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -606.546869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.546869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782277 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.001 local terms energy: -166.887736 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -594.384394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.566447 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.622 local terms energy: -158.834612 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.730 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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -588.620317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.989086 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.162 local terms energy: -156.695959 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -571.325297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811642 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.002 local terms energy: -160.245894 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -540.833546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525016 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.283 local terms energy: -143.226338 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -524.645029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.811693 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -144.071 Base-Backbone interact. energy: 0.572 local terms energy: -144.885932 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -39.508 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -526.112144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.112144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.036515 (E_RNA) where: Base-Base interactions energy: -403.748 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.413 local terms energy: -123.875885 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.924 (S_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: 336 Temperature: 1.250000 Total energy: -492.995107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.995107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.490137 (E_RNA) where: Base-Base interactions energy: -371.315 where: short stacking energy: -128.136 Base-Backbone interact. energy: 0.443 local terms energy: -123.618112 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -457.644425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.644425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.293055 (E_RNA) where: Base-Base interactions energy: -334.405 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.308 local terms energy: -126.579986 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 3.649 (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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -437.439622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.439622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.534489 (E_RNA) where: Base-Base interactions energy: -332.862 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.848 local terms energy: -108.824966 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 5.095 (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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -603.390832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.488891 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.332 local terms energy: -164.162307 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -589.561246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310261 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.002 local terms energy: -161.377435 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.353 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -592.609769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754016 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.001 local terms energy: -158.460045 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -572.709220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.910948 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.239 local terms energy: -155.628109 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -538.108785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.108785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.525807 (E_RNA) where: Base-Base interactions energy: -399.858 where: short stacking energy: -144.701 Base-Backbone interact. energy: 0.563 local terms energy: -139.230701 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -535.042537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.042537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.056839 (E_RNA) where: Base-Base interactions energy: -396.783 where: short stacking energy: -148.094 Base-Backbone interact. energy: 3.021 local terms energy: -142.295005 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -39.887 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -524.748919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.748919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.858598 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -144.217 Base-Backbone interact. energy: 0.578 local terms energy: -132.224225 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -37.133 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -497.911264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.911264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.603236 (E_RNA) where: Base-Base interactions energy: -374.750 where: short stacking energy: -131.513 Base-Backbone interact. energy: -2.138 local terms energy: -123.715333 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -452.841050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.841050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.386250 (E_RNA) where: Base-Base interactions energy: -346.364 where: short stacking energy: -124.675 Base-Backbone interact. energy: 2.365 local terms energy: -119.387336 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -458.514185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.514185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.664826 (E_RNA) where: Base-Base interactions energy: -331.392 where: short stacking energy: -122.460 Base-Backbone interact. energy: 0.615 local terms energy: -131.888235 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -34.821 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -600.737480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.113490 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.004 local terms energy: -166.038541 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -52.230 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: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -593.124938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.124938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434610 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.005 local terms energy: -172.209776 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -591.442698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.442698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.791540 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.000 local terms energy: -154.107460 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -568.802252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.802252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916056 (E_RNA) where: Base-Base interactions energy: -428.592 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.001 local terms energy: -140.323060 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -543.466960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.466960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.807781 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.070 local terms energy: -139.642705 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -534.251797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.251797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.635977 (E_RNA) where: Base-Base interactions energy: -399.658 where: short stacking energy: -151.833 Base-Backbone interact. energy: -1.227 local terms energy: -134.751428 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -37.708 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -527.281180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.281180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.268714 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -143.744 Base-Backbone interact. energy: 1.067 local terms energy: -142.266892 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -514.492414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.492414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461176 (E_RNA) where: Base-Base interactions energy: -379.497 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.706 local terms energy: -136.258842 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 1.969 (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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -451.074541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.074541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.686597 (E_RNA) where: Base-Base interactions energy: -328.969 where: short stacking energy: -120.524 Base-Backbone interact. energy: 0.474 local terms energy: -127.192170 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -443.232225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.232225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.932434 (E_RNA) where: Base-Base interactions energy: -338.794 where: short stacking energy: -112.226 Base-Backbone interact. energy: 1.497 local terms energy: -107.635507 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -603.813115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.813115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207683 (E_RNA) where: Base-Base interactions energy: -441.989 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.157 local terms energy: -162.062079 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -50.137 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -595.505662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689572 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.006 local terms energy: -162.086320 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -585.737514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.737514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.049530 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.001 local terms energy: -165.810267 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -550.758619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.758619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.133921 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.314 local terms energy: -142.497828 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -558.003745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.003745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.097831 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.211 local terms energy: -139.602320 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -527.132045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.132045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.273979 (E_RNA) where: Base-Base interactions energy: -403.386 where: short stacking energy: -148.874 Base-Backbone interact. energy: 0.586 local terms energy: -124.514413 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -513.107812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.107812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.839199 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -145.738 Base-Backbone interact. energy: 0.388 local terms energy: -125.433551 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -506.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.897165 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.852 local terms energy: -128.432969 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -39.095 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -447.807751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.807751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.311495 (E_RNA) where: Base-Base interactions energy: -348.945 where: short stacking energy: -125.254 Base-Backbone interact. energy: -0.369 local terms energy: -103.997944 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 5.504 (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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -417.497742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.497742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.585803 (E_RNA) where: Base-Base interactions energy: -297.958 where: short stacking energy: -111.416 Base-Backbone interact. energy: -0.783 local terms energy: -128.845172 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 10.088 (S_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: 340 Temperature: 0.900000 Total energy: -604.446427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.446427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.605123 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.001 local terms energy: -164.309566 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -595.687516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763271 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.001 local terms energy: -163.501501 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -586.544645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.544645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.723104 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.575 local terms energy: -152.985692 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -545.460423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862393 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.566 local terms energy: -147.537754 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -571.170699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.170699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.461348 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.002 local terms energy: -151.538857 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -527.962730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.962730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.183825 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -142.506 Base-Backbone interact. energy: 3.673 local terms energy: -145.976585 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -518.430811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.430811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.847110 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -136.921 Base-Backbone interact. energy: 0.499 local terms energy: -140.236167 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -479.662012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.662012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336604 (E_RNA) where: Base-Base interactions energy: -352.356 where: short stacking energy: -128.980 Base-Backbone interact. energy: 1.293 local terms energy: -131.273998 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -37.942 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -460.213523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.213523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.667807 (E_RNA) where: Base-Base interactions energy: -344.090 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.963 local terms energy: -116.615040 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -33.798 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -452.367876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.247127 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -122.230 Base-Backbone interact. energy: -0.093 local terms energy: -120.997964 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 8.879 (S_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: 341 Temperature: 0.900000 Total energy: -599.713307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.713307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.925584 (E_RNA) where: Base-Base interactions energy: -434.468 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.013 local terms energy: -165.444252 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.892 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -599.214181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.382124 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.289 local terms energy: -172.112631 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -582.189313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.189313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350950 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.001 local terms energy: -157.917571 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -566.172397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348935 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.002 local terms energy: -142.358081 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -534.717147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.717147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.173878 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -140.946 Base-Backbone interact. energy: 0.470 local terms energy: -146.374497 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -526.917556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.917556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.793130 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -143.194 Base-Backbone interact. energy: 2.983 local terms energy: -136.510519 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -36.243 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: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -541.607801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.607801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.012769 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -146.402 Base-Backbone interact. energy: 0.989 local terms energy: -144.019142 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -40.554 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: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -491.980112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.980112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.901206 (E_RNA) where: Base-Base interactions energy: -368.582 where: short stacking energy: -129.991 Base-Backbone interact. energy: 0.429 local terms energy: -124.748245 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -37.856 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -456.772318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.772318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.216123 (E_RNA) where: Base-Base interactions energy: -342.984 where: short stacking energy: -125.444 Base-Backbone interact. energy: -0.314 local terms energy: -116.917530 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -458.129825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.129825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.980998 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -128.238 Base-Backbone interact. energy: 2.108 local terms energy: -123.183450 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.510519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.510519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.658881 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.575 local terms energy: -174.648398 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -590.860316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235005 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.019 local terms energy: -160.881905 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -584.025450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.487503 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.239 local terms energy: -160.248509 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -576.238355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.238355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441534 (E_RNA) where: Base-Base interactions energy: -427.228 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.001 local terms energy: -149.212568 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.388 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -533.253182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.253182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.918014 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -143.406 Base-Backbone interact. energy: 0.167 local terms energy: -133.975292 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -530.518050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.518050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.135123 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.583 local terms energy: -116.641412 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -530.075232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.075232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.307493 (E_RNA) where: Base-Base interactions energy: -386.188 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.663 local terms energy: -143.456717 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -37.688 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -502.115697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.115697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.023525 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -137.911 Base-Backbone interact. energy: -1.274 local terms energy: -131.453880 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -38.371 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -482.907944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.125550 (E_RNA) where: Base-Base interactions energy: -356.193 where: short stacking energy: -129.512 Base-Backbone interact. energy: 0.161 local terms energy: -128.092840 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -38.135 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -459.386009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.386009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.680820 (E_RNA) where: Base-Base interactions energy: -338.208 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.878 local terms energy: -123.594950 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -597.940470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.940470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.156902 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.001 local terms energy: -155.588222 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -47.408 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -598.494788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.494788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600087 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.003 local terms energy: -162.973047 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -588.514293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.659971 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.001 local terms energy: -156.287247 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -569.395331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715918 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.001 local terms energy: -159.731793 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -47.796 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -538.810835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.810835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.710463 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -139.448 Base-Backbone interact. energy: -1.421 local terms energy: -145.254484 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.900 (S_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: 343 Temperature: 1.150000 Total energy: -535.013610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.013610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.365875 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -145.229 Base-Backbone interact. energy: -1.348 local terms energy: -133.434955 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -531.167688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.167688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.559067 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.586 local terms energy: -132.953794 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -475.870631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.870631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267617 (E_RNA) where: Base-Base interactions energy: -352.373 where: short stacking energy: -128.454 Base-Backbone interact. energy: 0.313 local terms energy: -125.208289 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 1.397 (S_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: 343 Temperature: 1.300000 Total energy: -494.575178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.575178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.069368 (E_RNA) where: Base-Base interactions energy: -364.162 where: short stacking energy: -134.145 Base-Backbone interact. energy: -1.238 local terms energy: -131.669119 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -443.126491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.126491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.035624 (E_RNA) where: Base-Base interactions energy: -334.172 where: short stacking energy: -121.054 Base-Backbone interact. energy: 1.162 local terms energy: -117.026546 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -608.508623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.508623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.983423 (E_RNA) where: Base-Base interactions energy: -442.087 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.002 local terms energy: -167.745844 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -601.228364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.228364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.726569 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.001 local terms energy: -161.071476 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.498 (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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -571.397856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.397856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.940479 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.001 local terms energy: -152.361966 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -585.823727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.823727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.461422 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.041 local terms energy: -159.623056 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -539.314307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521168 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -141.558 Base-Backbone interact. energy: -2.077 local terms energy: -144.070397 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -39.452 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -531.050069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.050069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.616856 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -144.656 Base-Backbone interact. energy: 0.962 local terms energy: -133.712353 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -40.114 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -517.557380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.557380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.162154 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -140.594 Base-Backbone interact. energy: -1.123 local terms energy: -127.317820 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -485.079710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.079710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.898043 (E_RNA) where: Base-Base interactions energy: -355.737 where: short stacking energy: -126.965 Base-Backbone interact. energy: -1.126 local terms energy: -130.035363 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -464.842789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.842789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.874883 (E_RNA) where: Base-Base interactions energy: -345.880 where: short stacking energy: -129.249 Base-Backbone interact. energy: -0.164 local terms energy: -125.830876 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -491.420178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.420178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.260306 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -137.705 Base-Backbone interact. energy: 7.671 local terms energy: -134.114285 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -610.150615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.150615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.358310 (E_RNA) where: Base-Base interactions energy: -448.182 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.123 local terms energy: -162.053254 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -588.059520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.086045 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.003 local terms energy: -153.415485 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -583.425323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944864 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.004 local terms energy: -160.232607 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -572.713137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.943784 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.183 local terms energy: -149.835053 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -523.927269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.927269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.224114 (E_RNA) where: Base-Base interactions energy: -392.034 where: short stacking energy: -137.133 Base-Backbone interact. energy: 1.191 local terms energy: -133.643776 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -526.765906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.765906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.159296 (E_RNA) where: Base-Base interactions energy: -390.312 where: short stacking energy: -140.675 Base-Backbone interact. energy: 0.438 local terms energy: -138.285111 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 1.393 (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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -515.894522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.894522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.750820 (E_RNA) where: Base-Base interactions energy: -393.912 where: short stacking energy: -144.430 Base-Backbone interact. energy: 2.258 local terms energy: -125.097526 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -36.593 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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -481.787591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.787591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.860703 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -131.048 Base-Backbone interact. energy: -0.125 local terms energy: -130.335345 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 4.073 (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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -492.453909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.453909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.322204 (E_RNA) where: Base-Base interactions energy: -372.652 where: short stacking energy: -136.930 Base-Backbone interact. energy: 3.096 local terms energy: -123.766068 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -475.440544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.440544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.599479 (E_RNA) where: Base-Base interactions energy: -347.320 where: short stacking energy: -122.419 Base-Backbone interact. energy: -0.135 local terms energy: -131.144303 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -37.839 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -592.722480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.722480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956030 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.004 local terms energy: -166.113403 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -581.885898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.885898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031179 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.619 local terms energy: -153.567452 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -580.187877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.457718 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.004 local terms energy: -159.419307 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -52.018 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -580.506151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723435 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.001 local terms energy: -152.890442 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.938 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -530.152981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.152981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.376881 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -143.662 Base-Backbone interact. energy: 0.199 local terms energy: -144.400174 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -42.812 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: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -503.928027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.928027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.086394 (E_RNA) where: Base-Base interactions energy: -375.391 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.611 local terms energy: -129.084158 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -37.581 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -525.687380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.687380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860850 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -142.509 Base-Backbone interact. energy: 0.055 local terms energy: -133.977462 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -482.027587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.027587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941623 (E_RNA) where: Base-Base interactions energy: -352.995 where: short stacking energy: -131.456 Base-Backbone interact. energy: -0.660 local terms energy: -131.287562 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -32.975 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -475.475655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.475655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.405591 (E_RNA) where: Base-Base interactions energy: -347.134 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.304 local terms energy: -129.967418 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -497.533278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.533278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.191137 (E_RNA) where: Base-Base interactions energy: -369.901 where: short stacking energy: -133.600 Base-Backbone interact. energy: -2.530 local terms energy: -127.760026 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -38.165 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -601.250636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.496034 (E_RNA) where: Base-Base interactions energy: -438.842 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.002 local terms energy: -162.651462 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -47.375 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: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -598.795047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401985 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.001 local terms energy: -164.840390 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.718 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -582.630480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.630480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.848949 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.001 local terms energy: -153.414290 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -581.498099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.498099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959547 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.158 local terms energy: -154.406268 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.637 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -535.963414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.963414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.211773 (E_RNA) where: Base-Base interactions energy: -405.722 where: short stacking energy: -144.113 Base-Backbone interact. energy: 0.626 local terms energy: -131.115199 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -533.264652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.264652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.392060 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -148.145 Base-Backbone interact. energy: 0.958 local terms energy: -143.999400 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -527.567034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.567034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.299841 (E_RNA) where: Base-Base interactions energy: -392.177 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.208 local terms energy: -135.915742 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -499.671582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.671582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.434446 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -141.640 Base-Backbone interact. energy: -1.727 local terms energy: -123.394681 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -472.147724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.147724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.244664 (E_RNA) where: Base-Base interactions energy: -337.869 where: short stacking energy: -128.722 Base-Backbone interact. energy: -0.550 local terms energy: -136.825889 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -35.488 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -479.311611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.311611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.614226 (E_RNA) where: Base-Base interactions energy: -360.034 where: short stacking energy: -132.048 Base-Backbone interact. energy: -1.473 local terms energy: -121.107447 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -599.673006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741516 (E_RNA) where: Base-Base interactions energy: -441.184 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.007 local terms energy: -158.550590 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -591.568456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.568456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744048 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.002 local terms energy: -160.782601 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -578.392626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.975589 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.011 local terms energy: -153.765500 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -581.284018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.284018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629810 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.001 local terms energy: -152.177195 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -540.404884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.404884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.319022 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.736 local terms energy: -145.315997 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -521.722331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.722331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.958524 (E_RNA) where: Base-Base interactions energy: -378.017 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.582 local terms energy: -144.359641 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -523.765421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.765421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.712868 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.578 local terms energy: -135.028044 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -39.846 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -485.827425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.827425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.604848 (E_RNA) where: Base-Base interactions energy: -369.080 where: short stacking energy: -137.433 Base-Backbone interact. energy: 0.612 local terms energy: -123.137031 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 5.777 (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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -488.234236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.234236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.029886 (E_RNA) where: Base-Base interactions energy: -368.089 where: short stacking energy: -136.310 Base-Backbone interact. energy: -1.210 local terms energy: -126.731422 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -463.309391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.309391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.891768 (E_RNA) where: Base-Base interactions energy: -339.979 where: short stacking energy: -124.537 Base-Backbone interact. energy: -0.692 local terms energy: -130.219918 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -602.313931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.313931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.489642 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.125 local terms energy: -166.606210 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -49.252 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -585.031357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.307006 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.001 local terms energy: -152.730375 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -590.361551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.361551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.871482 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.007 local terms energy: -168.983853 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -51.058 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -540.260358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.260358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.929443 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.115 local terms energy: -138.125911 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -559.516279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.682840 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.004 local terms energy: -143.238010 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -523.372713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.372713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.567912 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -140.802 Base-Backbone interact. energy: 0.116 local terms energy: -137.496474 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -521.288687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.288687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.197678 (E_RNA) where: Base-Base interactions energy: -382.647 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.057 local terms energy: -139.493367 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -39.031 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: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -509.378484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.378484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.376804 (E_RNA) where: Base-Base interactions energy: -376.080 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.077 local terms energy: -135.016006 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -481.606274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.606274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.020190 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.622 local terms energy: -128.330569 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -454.197914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.197914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.060488 (E_RNA) where: Base-Base interactions energy: -334.954 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.237 local terms energy: -121.869728 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -34.845 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: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -598.793500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.275120 (E_RNA) where: Base-Base interactions energy: -447.764 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.164 local terms energy: -151.365136 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.482 (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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -595.977558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288270 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.000 local terms energy: -158.863942 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -589.137661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.472400 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -163.094 Base-Backbone interact. energy: 0.145 local terms energy: -159.067721 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -50.598 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -546.442792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.442792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.258223 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -151.760 Base-Backbone interact. energy: 2.033 local terms energy: -135.122041 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -572.353865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.353865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.087633 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.122 local terms energy: -150.744944 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -519.808673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.808673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.380382 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -141.032 Base-Backbone interact. energy: -0.590 local terms energy: -138.967171 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -521.146488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.146488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.132133 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -143.975 Base-Backbone interact. energy: 1.729 local terms energy: -135.495232 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -496.924304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.924304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.910215 (E_RNA) where: Base-Base interactions energy: -363.004 where: short stacking energy: -135.976 Base-Backbone interact. energy: -0.661 local terms energy: -136.245878 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -477.217784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.217784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.904497 (E_RNA) where: Base-Base interactions energy: -355.810 where: short stacking energy: -131.399 Base-Backbone interact. energy: 0.247 local terms energy: -126.341252 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 4.687 (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: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -473.348846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.348846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.052064 (E_RNA) where: Base-Base interactions energy: -351.840 where: short stacking energy: -125.474 Base-Backbone interact. energy: -1.120 local terms energy: -125.091862 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -595.279269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.362344 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.280 local terms energy: -165.948115 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -592.258306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.258306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690459 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -165.251 Base-Backbone interact. energy: 0.402 local terms energy: -163.382633 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -587.718610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993869 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.001 local terms energy: -156.840767 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -590.291746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002025 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.001 local terms energy: -158.925175 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.396 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: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -541.897417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.662306 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -145.707 Base-Backbone interact. energy: 0.352 local terms energy: -140.391243 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -38.971 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: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -526.123597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.123597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.205732 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -145.307 Base-Backbone interact. energy: 2.928 local terms energy: -130.789677 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -40.108 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -520.054227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.699389 (E_RNA) where: Base-Base interactions energy: -390.734 where: short stacking energy: -138.555 Base-Backbone interact. energy: 0.028 local terms energy: -132.282863 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -495.973793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.973793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.323125 (E_RNA) where: Base-Base interactions energy: -368.642 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.828 local terms energy: -127.853073 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 1.349 (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: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -458.934773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.934773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.892959 (E_RNA) where: Base-Base interactions energy: -338.521 where: short stacking energy: -119.442 Base-Backbone interact. energy: 5.719 local terms energy: -128.091156 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -494.388205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.388205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.859665 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -131.559 Base-Backbone interact. energy: 0.657 local terms energy: -134.504215 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -595.896702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.307380 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.000 local terms energy: -161.837643 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.324411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.324411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471050 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.002 local terms energy: -163.703942 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -601.513951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.583201 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.001 local terms energy: -162.983412 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.687 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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -581.384826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.493812 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -156.798 Base-Backbone interact. energy: 0.074 local terms energy: -157.445207 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -546.737278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.737278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.973625 (E_RNA) where: Base-Base interactions energy: -403.285 where: short stacking energy: -145.202 Base-Backbone interact. energy: -1.015 local terms energy: -143.673701 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -39.622 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -534.660809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.660809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.008878 (E_RNA) where: Base-Base interactions energy: -392.615 where: short stacking energy: -143.825 Base-Backbone interact. energy: 1.108 local terms energy: -146.501700 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 3.348 (S_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: 352 Temperature: 1.200000 Total energy: -508.944253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.944253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.320697 (E_RNA) where: Base-Base interactions energy: -371.666 where: short stacking energy: -138.007 Base-Backbone interact. energy: -1.303 local terms energy: -138.352435 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -510.164072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.584751 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -136.483 Base-Backbone interact. energy: 1.313 local terms energy: -129.852900 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -507.892345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.892345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.183195 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -140.057 Base-Backbone interact. energy: -0.518 local terms energy: -124.966882 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -452.596331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.596331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.651689 (E_RNA) where: Base-Base interactions energy: -332.357 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.310 local terms energy: -125.985068 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -31.725 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -597.577557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817606 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.001 local terms energy: -160.833376 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.273 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -592.153924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.153924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293318 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.006 local terms energy: -165.261015 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -583.731549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.731549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980201 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.001 local terms energy: -163.119451 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -548.111893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.111893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361432 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -144.167 Base-Backbone interact. energy: -0.651 local terms energy: -143.145358 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -568.166837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.665537 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.575 local terms energy: -149.377521 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -538.259400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.259400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680308 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -154.303 Base-Backbone interact. energy: -1.202 local terms energy: -135.051912 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -38.912 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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -519.707739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.707739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858520 (E_RNA) where: Base-Base interactions energy: -394.082 where: short stacking energy: -143.777 Base-Backbone interact. energy: 4.994 local terms energy: -132.770006 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -532.143855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.143855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.454427 (E_RNA) where: Base-Base interactions energy: -402.155 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.997 local terms energy: -129.302192 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -493.214278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.214278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051160 (E_RNA) where: Base-Base interactions energy: -365.732 where: short stacking energy: -132.621 Base-Backbone interact. energy: 5.991 local terms energy: -137.309852 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -39.952 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -455.407645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.407645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.164353 (E_RNA) where: Base-Base interactions energy: -346.511 where: short stacking energy: -130.250 Base-Backbone interact. energy: -0.432 local terms energy: -112.221811 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -593.223138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471462 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -167.718 Base-Backbone interact. energy: 0.267 local terms energy: -154.995607 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -46.227 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -602.360586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.360586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.398815 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.001 local terms energy: -165.698807 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -587.009899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.217000 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.002 local terms energy: -157.847308 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -540.304126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.304126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.848106 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -145.621 Base-Backbone interact. energy: 3.891 local terms energy: -142.667819 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -537.649349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.649349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.171522 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.104 local terms energy: -128.654833 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -40.000 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -555.436520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.560786 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.001 local terms energy: -138.098828 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -531.689654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.689654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.578924 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -149.584 Base-Backbone interact. energy: 2.029 local terms energy: -140.333923 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -509.751815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.751815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.599904 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.180 local terms energy: -138.043844 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -462.921081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.921081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.691706 (E_RNA) where: Base-Base interactions energy: -344.874 where: short stacking energy: -126.903 Base-Backbone interact. energy: 0.014 local terms energy: -121.831630 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -33.926 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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -492.237306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.237306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.230350 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -141.649 Base-Backbone interact. energy: 9.082 local terms energy: -118.230920 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -601.073656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.073656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638881 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -166.368 Base-Backbone interact. energy: 1.503 local terms energy: -166.940292 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -598.829167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.201675 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.001 local terms energy: -169.620421 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -585.887127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.887127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.073197 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.001 local terms energy: -159.665786 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -545.793115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.793115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.141888 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -148.943 Base-Backbone interact. energy: 0.436 local terms energy: -143.801756 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -531.885772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.885772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.780363 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -143.120 Base-Backbone interact. energy: 0.691 local terms energy: -148.496135 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -569.491436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.491436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049547 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.000 local terms energy: -155.273181 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -519.942778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.942778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.132657 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.426 local terms energy: -138.052160 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -519.092834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.092834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.630222 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -141.859 Base-Backbone interact. energy: 0.009 local terms energy: -127.355182 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -437.928395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.928395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.637914 (E_RNA) where: Base-Base interactions energy: -337.347 where: short stacking energy: -114.671 Base-Backbone interact. energy: -1.226 local terms energy: -109.064615 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -497.759278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.759278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.105522 (E_RNA) where: Base-Base interactions energy: -369.653 where: short stacking energy: -134.263 Base-Backbone interact. energy: 2.779 local terms energy: -134.583465 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -592.864380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.985217 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.000 local terms energy: -157.485547 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -595.077244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434477 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.004 local terms energy: -165.248859 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -563.816006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.816006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.700369 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.566 local terms energy: -155.051997 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -580.600796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.600796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024451 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.000 local terms energy: -148.690649 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -563.928838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.928838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994519 (E_RNA) where: Base-Base interactions energy: -426.208 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.005 local terms energy: -138.222030 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -515.765124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.765124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.611253 (E_RNA) where: Base-Base interactions energy: -372.680 where: short stacking energy: -146.759 Base-Backbone interact. energy: -1.774 local terms energy: -143.156799 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 1.846 (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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -529.650653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.650653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.128370 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.612 local terms energy: -138.972540 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -495.508757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.508757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.874011 (E_RNA) where: Base-Base interactions energy: -369.957 where: short stacking energy: -134.583 Base-Backbone interact. energy: 2.193 local terms energy: -130.109332 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -504.777502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.777502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.080701 (E_RNA) where: Base-Base interactions energy: -378.648 where: short stacking energy: -140.367 Base-Backbone interact. energy: 0.699 local terms energy: -131.936509 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -422.177969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.177969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.554579 (E_RNA) where: Base-Base interactions energy: -317.271 where: short stacking energy: -116.093 Base-Backbone interact. energy: 3.206 local terms energy: -111.489870 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -34.043 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -597.831267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905194 (E_RNA) where: Base-Base interactions energy: -436.437 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.001 local terms energy: -161.467302 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -564.280461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.280461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033324 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.343 local terms energy: -155.693783 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -42.510 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -585.023527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.023527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297301 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.003 local terms energy: -157.124786 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -581.018744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.254033 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.239 local terms energy: -155.552636 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -581.241428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.241428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728801 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.207 local terms energy: -157.823324 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -547.220656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.220656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.848469 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -141.454 Base-Backbone interact. energy: 0.851 local terms energy: -149.894365 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -525.070083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.070083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.265777 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -142.012 Base-Backbone interact. energy: 0.543 local terms energy: -134.729534 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -500.576495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.576495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.236916 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -142.785 Base-Backbone interact. energy: -1.484 local terms energy: -115.630713 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -35.088 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -509.264237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.264237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.922896 (E_RNA) where: Base-Base interactions energy: -377.453 where: short stacking energy: -133.802 Base-Backbone interact. energy: -1.482 local terms energy: -130.987219 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -424.681710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.681710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.997013 (E_RNA) where: Base-Base interactions energy: -320.783 where: short stacking energy: -112.157 Base-Backbone interact. energy: -2.250 local terms energy: -108.873845 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -598.066038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559696 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.001 local terms energy: -159.644953 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.272 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: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -553.373577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.915893 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -145.575 Base-Backbone interact. energy: 1.473 local terms energy: -147.445798 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -43.166 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: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -581.833265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.833265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346739 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.001 local terms energy: -160.772372 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -579.465897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094343 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.044 local terms energy: -155.906814 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.708 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -574.398538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.398538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.671325 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.000 local terms energy: -157.457781 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -535.649960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827396 (E_RNA) where: Base-Base interactions energy: -398.908 where: short stacking energy: -150.191 Base-Backbone interact. energy: -1.300 local terms energy: -136.618787 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -40.663 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -515.639630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.639630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.487406 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.472 local terms energy: -127.587137 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -498.977101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.977101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.729435 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -133.998 Base-Backbone interact. energy: 0.947 local terms energy: -126.743903 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -504.863724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.863724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.661165 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -137.729 Base-Backbone interact. energy: 1.881 local terms energy: -125.201856 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -419.982088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.982088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.774873 (E_RNA) where: Base-Base interactions energy: -321.906 where: short stacking energy: -116.525 Base-Backbone interact. energy: 0.850 local terms energy: -106.718525 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -600.698243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.108502 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.081 local terms energy: -167.815775 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.521 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: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -593.282089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411569 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.001 local terms energy: -157.256044 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -561.681830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.681830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.969295 (E_RNA) where: Base-Base interactions energy: -414.200 where: short stacking energy: -152.109 Base-Backbone interact. energy: 3.969 local terms energy: -151.737701 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -580.860989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.072745 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.751 local terms energy: -163.641056 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -566.423024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.423024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090627 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.028 local terms energy: -147.334249 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -521.460174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.460174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.384299 (E_RNA) where: Base-Base interactions energy: -384.714 where: short stacking energy: -139.533 Base-Backbone interact. energy: -1.176 local terms energy: -137.839862 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -528.383306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.383306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.338261 (E_RNA) where: Base-Base interactions energy: -387.057 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.153 local terms energy: -142.129207 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -40.907 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -514.049862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.049862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.067183 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -139.274 Base-Backbone interact. energy: 2.938 local terms energy: -137.899598 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -38.163 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: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -498.205800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.205800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.468134 (E_RNA) where: Base-Base interactions energy: -367.303 where: short stacking energy: -136.170 Base-Backbone interact. energy: 1.222 local terms energy: -133.387507 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -40.612 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -425.814944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.814944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.081470 (E_RNA) where: Base-Base interactions energy: -336.874 where: short stacking energy: -119.330 Base-Backbone interact. energy: 0.737 local terms energy: -98.363037 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.178216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463255 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.001 local terms energy: -169.346543 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -50.754 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -600.912199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.912199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003661 (E_RNA) where: Base-Base interactions energy: -442.462 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.042 local terms energy: -158.499242 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -591.906346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.906346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308762 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.001 local terms energy: -162.764153 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.829 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -547.163854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945450 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -148.335 Base-Backbone interact. energy: 0.519 local terms energy: -146.728398 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -40.464 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -570.467168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.705878 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.028 local terms energy: -144.318613 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -524.644870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.644870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.962531 (E_RNA) where: Base-Base interactions energy: -399.268 where: short stacking energy: -149.285 Base-Backbone interact. energy: 1.933 local terms energy: -133.530897 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.903 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -523.088065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.088065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.466323 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -144.112 Base-Backbone interact. energy: 2.083 local terms energy: -141.612534 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -39.910 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -509.408939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.408939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.272257 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -140.481 Base-Backbone interact. energy: -1.202 local terms energy: -126.879727 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -497.082074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.082074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.861923 (E_RNA) where: Base-Base interactions energy: -369.567 where: short stacking energy: -129.016 Base-Backbone interact. energy: 1.110 local terms energy: -132.405765 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -37.181 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: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -428.708912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.708912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.017231 (E_RNA) where: Base-Base interactions energy: -320.232 where: short stacking energy: -111.110 Base-Backbone interact. energy: -0.245 local terms energy: -113.540511 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -604.468673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.468673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.589113 (E_RNA) where: Base-Base interactions energy: -439.392 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.238 local terms energy: -164.958312 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -591.270447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.270447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489867 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.005 local terms energy: -163.893096 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.443 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: 361 Temperature: 1.000000 Total energy: -584.898450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160042 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.005 local terms energy: -166.278052 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -577.573325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.573325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753299 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.006 local terms energy: -149.186422 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -536.717128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.717128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.043072 (E_RNA) where: Base-Base interactions energy: -403.120 where: short stacking energy: -154.258 Base-Backbone interact. energy: -1.553 local terms energy: -132.369858 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -41.843 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -535.683332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.810444 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.378 local terms energy: -144.607195 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -41.246 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: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -509.853722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.781207 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -144.580 Base-Backbone interact. energy: 3.501 local terms energy: -128.175391 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -37.652 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -500.386607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.948411 (E_RNA) where: Base-Base interactions energy: -372.575 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.479 local terms energy: -128.894315 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -517.352273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.352273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.122832 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.568 local terms energy: -131.243539 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -434.576621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.576621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.858944 (E_RNA) where: Base-Base interactions energy: -321.108 where: short stacking energy: -114.300 Base-Backbone interact. energy: 0.378 local terms energy: -117.324664 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.693093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.693093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279490 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.001 local terms energy: -163.770014 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -51.187 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -586.203549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.203549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.408585 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.012 local terms energy: -163.306804 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -45.796 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -580.996641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325328 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.006 local terms energy: -159.918725 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -50.135 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -577.494713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652003 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.001 local terms energy: -146.066141 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -533.490407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.490407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.049546 (E_RNA) where: Base-Base interactions energy: -390.942 where: short stacking energy: -139.938 Base-Backbone interact. energy: -1.853 local terms energy: -141.254155 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -40.289 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -546.865053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.865053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565970 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -147.544 Base-Backbone interact. energy: 0.206 local terms energy: -139.172678 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -37.309 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: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -514.421755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.421755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.897687 (E_RNA) where: Base-Base interactions energy: -392.443 where: short stacking energy: -139.782 Base-Backbone interact. energy: -1.074 local terms energy: -123.329147 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -491.723948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.723948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.479501 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.382 local terms energy: -123.930329 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -503.606821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.606821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.556882 (E_RNA) where: Base-Base interactions energy: -358.566 where: short stacking energy: -131.749 Base-Backbone interact. energy: -1.141 local terms energy: -145.850080 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -37.577 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -451.265663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.265663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.962687 (E_RNA) where: Base-Base interactions energy: -337.322 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.031 local terms energy: -122.609720 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -606.739726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.739726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848250 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.001 local terms energy: -174.146069 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -597.873166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068965 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -168.586517 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -48.315 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -582.324986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.324986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554060 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.537 local terms energy: -161.747726 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -580.047186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828324 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.000 local terms energy: -159.604278 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -531.481078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.181447 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -144.886 Base-Backbone interact. energy: 0.647 local terms energy: -143.727007 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -37.320 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -540.732924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485691 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.162 local terms energy: -141.078900 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -538.952357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.952357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.226278 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.648 local terms energy: -133.413003 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -513.765554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.765554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.144694 (E_RNA) where: Base-Base interactions energy: -386.542 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.075 local terms energy: -128.528280 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 1.379 (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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -484.257169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.257169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.526838 (E_RNA) where: Base-Base interactions energy: -362.400 where: short stacking energy: -132.870 Base-Backbone interact. energy: 0.411 local terms energy: -125.537399 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -451.913525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.913525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.760095 (E_RNA) where: Base-Base interactions energy: -341.240 where: short stacking energy: -124.642 Base-Backbone interact. energy: 8.626 local terms energy: -121.146510 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -595.467002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986518 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.013 local terms energy: -158.360177 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -600.757803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.757803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.915052 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.008 local terms energy: -171.663991 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -587.551096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.551096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699171 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.001 local terms energy: -151.252504 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -591.725985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.725985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093759 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.030 local terms energy: -160.380243 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -543.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.078256 (E_RNA) where: Base-Base interactions energy: -406.557 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.474 local terms energy: -137.328201 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -526.243817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.820540 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -142.618 Base-Backbone interact. energy: 3.108 local terms energy: -133.676164 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -36.367 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: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -522.142432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.142432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.555041 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.600 local terms energy: -132.570455 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -39.780 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -521.361475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.361475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.170475 (E_RNA) where: Base-Base interactions energy: -384.690 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.762 local terms energy: -136.717838 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -40.031 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -493.015012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.015012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.447170 (E_RNA) where: Base-Base interactions energy: -369.598 where: short stacking energy: -132.466 Base-Backbone interact. energy: -0.289 local terms energy: -124.560411 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -438.681832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.681832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.821505 (E_RNA) where: Base-Base interactions energy: -338.370 where: short stacking energy: -121.311 Base-Backbone interact. energy: 0.988 local terms energy: -104.439191 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -30.570 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: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -602.722875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.722875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.755353 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.001 local terms energy: -162.150509 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -49.545 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: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -592.938266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.938266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473408 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.011 local terms energy: -165.425719 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.701 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -575.051158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503821 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.000 local terms energy: -152.444305 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -585.676956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.023863 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.001 local terms energy: -163.738924 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -543.385415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.385415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.604785 (E_RNA) where: Base-Base interactions energy: -390.514 where: short stacking energy: -145.526 Base-Backbone interact. energy: -0.420 local terms energy: -152.670818 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -529.279735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.343281 (E_RNA) where: Base-Base interactions energy: -388.128 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.972 local terms energy: -143.243041 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -510.116650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.116650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.725664 (E_RNA) where: Base-Base interactions energy: -377.332 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.913 local terms energy: -132.480558 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -502.088365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.088365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.728929 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -137.951 Base-Backbone interact. energy: 0.561 local terms energy: -136.312139 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -486.967711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.967711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.834847 (E_RNA) where: Base-Base interactions energy: -361.655 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.690 local terms energy: -125.490357 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -455.074178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.074178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.064640 (E_RNA) where: Base-Base interactions energy: -337.771 where: short stacking energy: -119.647 Base-Backbone interact. energy: 2.836 local terms energy: -127.129443 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 6.990 (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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -600.037785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.037785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.657265 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.000 local terms energy: -170.879543 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.038 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -609.773242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.773242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913073 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.001 local terms energy: -170.498057 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.160 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -593.990162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659699 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.004 local terms energy: -161.001036 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.723 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -566.953407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.953407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.389425 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.010 local terms energy: -140.966373 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -552.877761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.877761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.230356 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -152.467 Base-Backbone interact. energy: -1.303 local terms energy: -145.956025 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -535.470292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.470292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.330852 (E_RNA) where: Base-Base interactions energy: -397.970 where: short stacking energy: -148.089 Base-Backbone interact. energy: -1.935 local terms energy: -136.425643 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -40.690 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: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -538.741234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.741234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.139227 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -147.319 Base-Backbone interact. energy: 0.401 local terms energy: -146.053261 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -41.365 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -498.663703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.663703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.652260 (E_RNA) where: Base-Base interactions energy: -379.631 where: short stacking energy: -141.386 Base-Backbone interact. energy: 0.955 local terms energy: -120.976148 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -468.390352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.390352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.134888 (E_RNA) where: Base-Base interactions energy: -353.408 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.616 local terms energy: -116.111467 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 1.745 (S_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: 366 Temperature: 1.350000 Total energy: -437.985186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.985186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.263832 (E_RNA) where: Base-Base interactions energy: -322.234 where: short stacking energy: -122.806 Base-Backbone interact. energy: 3.405 local terms energy: -129.434782 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -607.792754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.792754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.913538 (E_RNA) where: Base-Base interactions energy: -447.583 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.004 local terms energy: -160.326141 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -595.602005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.602005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770413 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.123 local terms energy: -167.838065 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -591.133317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436280 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.240 local terms energy: -161.639314 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -565.001683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.001683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050481 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.162 local terms energy: -149.836593 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -541.843703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.843703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.402999 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.591 local terms energy: -142.123667 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -538.657655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.657655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.825769 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -146.243 Base-Backbone interact. energy: -1.006 local terms energy: -141.475342 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -513.732431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.732431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.516039 (E_RNA) where: Base-Base interactions energy: -370.803 where: short stacking energy: -134.874 Base-Backbone interact. energy: 0.683 local terms energy: -145.396392 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -40.908 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: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -489.605041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.605041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.229944 (E_RNA) where: Base-Base interactions energy: -357.542 where: short stacking energy: -129.660 Base-Backbone interact. energy: -0.446 local terms energy: -134.241374 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -37.783 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -483.682349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.682349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.812668 (E_RNA) where: Base-Base interactions energy: -357.922 where: short stacking energy: -128.470 Base-Backbone interact. energy: -0.922 local terms energy: -131.968613 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -423.742399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.742399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.860790 (E_RNA) where: Base-Base interactions energy: -316.687 where: short stacking energy: -109.809 Base-Backbone interact. energy: 0.342 local terms energy: -112.515558 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -29.142 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -598.483069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.483069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.110580 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.008 local terms energy: -163.244894 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.413209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.612243 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.008 local terms energy: -160.820884 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -50.530 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: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -587.721483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027184 (E_RNA) where: Base-Base interactions energy: -439.020 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.000 local terms energy: -149.007269 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -570.526925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.526925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.730278 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.016 local terms energy: -149.329727 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -48.361 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -543.169641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.169641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922206 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.379 local terms energy: -137.237450 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -522.351313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.351313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.830854 (E_RNA) where: Base-Base interactions energy: -392.584 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.129 local terms energy: -130.118001 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -41.086 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: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -510.518941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.518941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972766 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.946 local terms energy: -136.550549 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -532.706924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.706924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.034378 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -145.289 Base-Backbone interact. energy: 1.367 local terms energy: -139.669179 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -492.578263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.578263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.200598 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.561 local terms energy: -126.648049 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -415.565910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.565910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.667011 (E_RNA) where: Base-Base interactions energy: -315.744 where: short stacking energy: -116.586 Base-Backbone interact. energy: 7.153 local terms energy: -116.076609 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -29.822 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -607.908334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.908334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077337 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.043 local terms energy: -167.043977 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -53.419 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: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -592.931751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.037253 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.002 local terms energy: -156.864700 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.371 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -607.531185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.531185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.644891 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.576 local terms energy: -169.463468 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -53.291 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -567.623698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.697613 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.020 local terms energy: -145.497987 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -543.945675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.945675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463057 (E_RNA) where: Base-Base interactions energy: -402.388 where: short stacking energy: -148.335 Base-Backbone interact. energy: 0.226 local terms energy: -142.301572 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -517.013837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.592721 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.795 local terms energy: -124.664110 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -35.876 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: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -515.647335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873251 (E_RNA) where: Base-Base interactions energy: -380.326 where: short stacking energy: -141.081 Base-Backbone interact. energy: -1.468 local terms energy: -136.078831 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -495.741930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.741930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.470286 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -137.661 Base-Backbone interact. energy: 0.683 local terms energy: -123.830138 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -505.374531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.082412 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -138.481 Base-Backbone interact. energy: 0.780 local terms energy: -130.967238 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 1.708 (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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -425.648868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.648868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.219540 (E_RNA) where: Base-Base interactions energy: -314.363 where: short stacking energy: -113.727 Base-Backbone interact. energy: -2.011 local terms energy: -114.845594 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -599.376372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770192 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.395 local terms energy: -165.645118 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -602.376918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.552857 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.004 local terms energy: -163.878222 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.756 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: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -588.995209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.995209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.124441 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.000 local terms energy: -167.271426 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -588.435140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899187 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.163 local terms energy: -164.404546 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.300 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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -535.205042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.506984 (E_RNA) where: Base-Base interactions energy: -405.664 where: short stacking energy: -141.850 Base-Backbone interact. energy: 0.711 local terms energy: -131.554193 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -39.038 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -537.352000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.352000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.081781 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -147.292 Base-Backbone interact. energy: 1.282 local terms energy: -134.848901 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -41.756 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: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -489.329318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.329318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.529802 (E_RNA) where: Base-Base interactions energy: -362.419 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.206 local terms energy: -130.904486 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -32.809 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -502.451207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.451207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.408774 (E_RNA) where: Base-Base interactions energy: -370.784 where: short stacking energy: -131.884 Base-Backbone interact. energy: 0.878 local terms energy: -135.547313 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -500.134831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.134831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578085 (E_RNA) where: Base-Base interactions energy: -369.506 where: short stacking energy: -134.510 Base-Backbone interact. energy: 0.716 local terms energy: -132.788138 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 1.443 (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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -420.010055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.010055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.929999 (E_RNA) where: Base-Base interactions energy: -328.924 where: short stacking energy: -115.098 Base-Backbone interact. energy: 5.564 local terms energy: -104.570885 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -605.449342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.449342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.670067 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.001 local terms energy: -171.111185 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -610.595645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.595645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.998286 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.000 local terms energy: -167.523260 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -592.167356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.167356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233855 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -162.336 Base-Backbone interact. energy: 0.761 local terms energy: -162.271696 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -584.615781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763105 (E_RNA) where: Base-Base interactions energy: -431.389 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.002 local terms energy: -153.371953 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -532.785689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.785689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.589706 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -144.329 Base-Backbone interact. energy: 0.811 local terms energy: -143.701725 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -532.212345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.212345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.864352 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.386 local terms energy: -136.678279 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -507.323629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.323629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.563731 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -139.056 Base-Backbone interact. energy: 0.872 local terms energy: -135.641409 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -38.646 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -498.788534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.788534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.612897 (E_RNA) where: Base-Base interactions energy: -372.551 where: short stacking energy: -136.344 Base-Backbone interact. energy: -1.110 local terms energy: -130.444283 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -498.205797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.205797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.652424 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -140.530 Base-Backbone interact. energy: 1.639 local terms energy: -130.662468 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -417.284622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.284622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.103168 (E_RNA) where: Base-Base interactions energy: -305.725 where: short stacking energy: -122.314 Base-Backbone interact. energy: -1.301 local terms energy: -118.077905 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -613.428054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.428054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.644675 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.000 local terms energy: -172.565986 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -52.122 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -592.709541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827015 (E_RNA) where: Base-Base interactions energy: -437.918 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.002 local terms energy: -154.907149 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.294 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: 372 Temperature: 1.000000 Total energy: -586.374671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833542 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.003 local terms energy: -161.012863 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.092 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: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -588.477378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.477378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907326 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.001 local terms energy: -160.888009 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.626 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -537.966554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.966554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.472061 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.587 local terms energy: -136.741011 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -38.913 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -530.692112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.692112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.179981 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -133.867 Base-Backbone interact. energy: 0.146 local terms energy: -144.676957 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -41.511 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -515.508929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.508929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.048196 (E_RNA) where: Base-Base interactions energy: -379.402 where: short stacking energy: -144.794 Base-Backbone interact. energy: 1.070 local terms energy: -138.715936 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -485.810318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.059973 (E_RNA) where: Base-Base interactions energy: -359.219 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.014 local terms energy: -128.826459 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -33.345 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -490.468112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.468112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.227549 (E_RNA) where: Base-Base interactions energy: -367.720 where: short stacking energy: -126.828 Base-Backbone interact. energy: 0.213 local terms energy: -127.746280 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -410.773473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.773473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.361454 (E_RNA) where: Base-Base interactions energy: -303.159 where: short stacking energy: -108.243 Base-Backbone interact. energy: 0.465 local terms energy: -115.666601 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 7.588 (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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -600.228489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.447707 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.001 local terms energy: -169.617763 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -597.158092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.158092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801374 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.001 local terms energy: -158.208928 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -577.552221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.552221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137074 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.001 local terms energy: -162.120960 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -48.693 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: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -577.072169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.390437 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.014 local terms energy: -153.374985 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -549.652896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.652896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.976619 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -148.224 Base-Backbone interact. energy: 0.752 local terms energy: -146.806460 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -41.632 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -525.509313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.509313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.130423 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -147.307 Base-Backbone interact. energy: 2.594 local terms energy: -136.037722 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -523.013998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.013998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.560147 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -146.782 Base-Backbone interact. energy: 8.696 local terms energy: -139.425757 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -498.881963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.881963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.423870 (E_RNA) where: Base-Base interactions energy: -367.899 where: short stacking energy: -138.585 Base-Backbone interact. energy: -0.011 local terms energy: -132.940321 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -474.849797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.849797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.452419 (E_RNA) where: Base-Base interactions energy: -346.667 where: short stacking energy: -130.743 Base-Backbone interact. energy: 0.481 local terms energy: -131.266265 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -411.215862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.215862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.921573 (E_RNA) where: Base-Base interactions energy: -310.181 where: short stacking energy: -105.429 Base-Backbone interact. energy: 0.480 local terms energy: -112.221141 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.898706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139346 (E_RNA) where: Base-Base interactions energy: -444.314 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.008 local terms energy: -163.817882 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -51.680 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -597.891623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.891623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.036298 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.156 local terms energy: -170.782525 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -582.830882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.830882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245947 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.001 local terms energy: -160.913405 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -562.467721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.467721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731983 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.006 local terms energy: -147.668833 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -543.119732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.306238 (E_RNA) where: Base-Base interactions energy: -411.177 where: short stacking energy: -145.882 Base-Backbone interact. energy: 1.452 local terms energy: -133.580620 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -546.672813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.672813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.886741 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.249 local terms energy: -140.288126 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -504.331481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.331481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.132917 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -140.287 Base-Backbone interact. energy: 3.454 local terms energy: -133.244557 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -508.118644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.118644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.993725 (E_RNA) where: Base-Base interactions energy: -372.209 where: short stacking energy: -126.330 Base-Backbone interact. energy: -1.176 local terms energy: -136.608827 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -477.937711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.937711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.503691 (E_RNA) where: Base-Base interactions energy: -364.942 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.417 local terms energy: -113.145169 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -476.820465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.820465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.649091 (E_RNA) where: Base-Base interactions energy: -356.063 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.228 local terms energy: -121.358274 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -607.900736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.900736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154500 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.001 local terms energy: -170.307421 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -596.150660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.150660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599285 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.000 local terms energy: -159.592916 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -581.425755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541782 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.010 local terms energy: -156.916290 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -576.618001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.618001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021925 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.009 local terms energy: -158.213419 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -548.864881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.971457 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -148.090 Base-Backbone interact. energy: 0.403 local terms energy: -142.509936 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -526.299313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.299313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.998787 (E_RNA) where: Base-Base interactions energy: -395.121 where: short stacking energy: -148.776 Base-Backbone interact. energy: -0.022 local terms energy: -134.363259 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -537.360452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.360452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.086627 (E_RNA) where: Base-Base interactions energy: -401.704 where: short stacking energy: -150.379 Base-Backbone interact. energy: -1.422 local terms energy: -134.960187 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -493.684487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.684487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.178115 (E_RNA) where: Base-Base interactions energy: -362.765 where: short stacking energy: -130.704 Base-Backbone interact. energy: -1.426 local terms energy: -136.986927 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -497.541888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.541888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.516597 (E_RNA) where: Base-Base interactions energy: -373.421 where: short stacking energy: -138.072 Base-Backbone interact. energy: 2.146 local terms energy: -127.241162 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -473.082995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.082995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.598581 (E_RNA) where: Base-Base interactions energy: -345.800 where: short stacking energy: -121.133 Base-Backbone interact. energy: 1.503 local terms energy: -131.301962 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -599.660051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.660051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.080214 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.001 local terms energy: -165.129214 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -598.819981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.706556 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.123 local terms energy: -170.079132 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.648 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -583.231993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.391106 (E_RNA) where: Base-Base interactions energy: -422.312 where: short stacking energy: -159.203 Base-Backbone interact. energy: 0.164 local terms energy: -161.243744 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -50.639 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: 376 Temperature: 1.050000 Total energy: -577.644946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.644946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839391 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.481 local terms energy: -156.529260 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -546.749207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.749207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.245173 (E_RNA) where: Base-Base interactions energy: -403.933 where: short stacking energy: -140.864 Base-Backbone interact. energy: 0.657 local terms energy: -143.969028 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -40.429 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -528.143510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.143510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.512394 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -145.259 Base-Backbone interact. energy: 1.908 local terms energy: -136.005156 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -510.391215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.391215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744497 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -140.333 Base-Backbone interact. energy: 1.044 local terms energy: -139.090438 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -516.486773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.486773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.740416 (E_RNA) where: Base-Base interactions energy: -378.846 where: short stacking energy: -137.817 Base-Backbone interact. energy: -0.655 local terms energy: -138.238606 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -483.478973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.478973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.035429 (E_RNA) where: Base-Base interactions energy: -370.180 where: short stacking energy: -133.210 Base-Backbone interact. energy: 5.484 local terms energy: -121.339455 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -37.646 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -459.121953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.121953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.463643 (E_RNA) where: Base-Base interactions energy: -333.835 where: short stacking energy: -114.381 Base-Backbone interact. energy: 0.075 local terms energy: -126.703899 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -589.907627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.907627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.303096 (E_RNA) where: Base-Base interactions energy: -426.209 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.001 local terms energy: -164.236320 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -593.674989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.674989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.727121 (E_RNA) where: Base-Base interactions energy: -435.889 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.001 local terms energy: -157.836951 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -584.610897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.056416 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.002 local terms energy: -159.795044 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -578.235661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.235661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.399970 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.002 local terms energy: -157.355834 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -538.194885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.194885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.950232 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.418 local terms energy: -146.949803 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -508.189771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.189771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.610816 (E_RNA) where: Base-Base interactions energy: -375.836 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.599 local terms energy: -133.732275 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -500.663881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.663881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.655370 (E_RNA) where: Base-Base interactions energy: -378.141 where: short stacking energy: -143.922 Base-Backbone interact. energy: 2.081 local terms energy: -126.595217 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -32.674 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -488.245903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.245903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.355081 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -138.797 Base-Backbone interact. energy: 0.809 local terms energy: -130.944352 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -501.607476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.607476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.458926 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -129.207 Base-Backbone interact. energy: 0.177 local terms energy: -132.385234 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -475.795341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.795341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.981394 (E_RNA) where: Base-Base interactions energy: -343.494 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.450 local terms energy: -133.036803 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -39.512 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -593.219443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.273567 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.002 local terms energy: -158.955761 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -598.752459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014758 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.120 local terms energy: -160.244636 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -591.042185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212089 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.131 local terms energy: -157.945736 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -587.679835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.679835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829678 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.001 local terms energy: -161.702917 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -521.835125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.835125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.330835 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.364 local terms energy: -136.618474 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -523.563882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.563882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.061475 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -135.845 Base-Backbone interact. energy: 1.422 local terms energy: -140.924473 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -499.264605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.264605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.971902 (E_RNA) where: Base-Base interactions energy: -371.528 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.410 local terms energy: -129.034116 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -462.769173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.769173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.509939 (E_RNA) where: Base-Base interactions energy: -342.319 where: short stacking energy: -130.769 Base-Backbone interact. energy: -1.140 local terms energy: -125.050093 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -33.451 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -504.946995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.946995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861521 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -144.386 Base-Backbone interact. energy: 1.447 local terms energy: -126.252980 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -37.862 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -440.589229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.589229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.062715 (E_RNA) where: Base-Base interactions energy: -339.276 where: short stacking energy: -120.340 Base-Backbone interact. energy: 8.548 local terms energy: -111.334591 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -33.113 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -602.807625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.807625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085628 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.004 local terms energy: -163.335216 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -593.500148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.500148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.645733 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.001 local terms energy: -163.283774 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.926 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -590.630372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.731983 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.001 local terms energy: -159.905641 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -587.223113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499242 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.174 local terms energy: -151.414662 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -524.174930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.174930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.841203 (E_RNA) where: Base-Base interactions energy: -388.276 where: short stacking energy: -143.179 Base-Backbone interact. energy: -1.154 local terms energy: -138.671115 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -510.051206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.051206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.449824 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.302 local terms energy: -127.938470 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -525.285272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.285272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.520802 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -147.089 Base-Backbone interact. energy: 3.000 local terms energy: -142.791804 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -39.896 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -495.042151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.042151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.405660 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -132.585 Base-Backbone interact. energy: 2.565 local terms energy: -119.401755 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -469.489669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.489669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.500082 (E_RNA) where: Base-Base interactions energy: -350.867 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.155 local terms energy: -123.478252 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -463.123501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.123501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.038886 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -129.881 Base-Backbone interact. energy: 0.028 local terms energy: -122.529639 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -601.664726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757150 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.004 local terms energy: -162.154161 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -593.799508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.799508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024882 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.047 local terms energy: -162.354489 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -588.889882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.889882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.039138 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -164.718 Base-Backbone interact. energy: 0.110 local terms energy: -166.234359 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -575.953278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560857 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.042 local terms energy: -157.944800 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -524.463233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.463233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.709999 (E_RNA) where: Base-Base interactions energy: -380.745 where: short stacking energy: -141.117 Base-Backbone interact. energy: 1.243 local terms energy: -146.208275 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -509.230838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.230838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.926448 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -143.009 Base-Backbone interact. energy: 1.406 local terms energy: -127.841160 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -509.056445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.056445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.258428 (E_RNA) where: Base-Base interactions energy: -378.400 where: short stacking energy: -144.015 Base-Backbone interact. energy: 0.136 local terms energy: -132.994579 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -491.574621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.574621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.306981 (E_RNA) where: Base-Base interactions energy: -367.825 where: short stacking energy: -135.904 Base-Backbone interact. energy: 0.790 local terms energy: -129.271144 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -472.761021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.761021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.599470 (E_RNA) where: Base-Base interactions energy: -359.666 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.261 local terms energy: -114.672342 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -453.017579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.017579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.473799 (E_RNA) where: Base-Base interactions energy: -343.340 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.085 local terms energy: -116.048345 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -598.481683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.481683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.722172 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.001 local terms energy: -163.752633 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.394 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -601.551512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823311 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.000 local terms energy: -166.462226 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -590.520536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.520536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615816 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.002 local terms energy: -162.083874 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -584.892803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965216 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.001 local terms energy: -162.017937 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.175 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -512.923222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.923222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.872940 (E_RNA) where: Base-Base interactions energy: -377.928 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.697 local terms energy: -136.248458 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -35.457 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: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -527.345859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.634504 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -135.000 Base-Backbone interact. energy: 0.605 local terms energy: -137.779644 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -499.363784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.363784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.407536 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -135.957 Base-Backbone interact. energy: 0.230 local terms energy: -142.013719 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -503.702548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.702548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.761843 (E_RNA) where: Base-Base interactions energy: -389.341 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.164 local terms energy: -115.256024 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -37.341 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -477.576152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.576152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.791740 (E_RNA) where: Base-Base interactions energy: -357.193 where: short stacking energy: -126.732 Base-Backbone interact. energy: 1.765 local terms energy: -125.364028 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -447.174829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.174829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.572283 (E_RNA) where: Base-Base interactions energy: -337.053 where: short stacking energy: -117.630 Base-Backbone interact. energy: 3.604 local terms energy: -116.123009 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -591.055606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249248 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.012 local terms energy: -160.059358 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -595.780721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.147548 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.123 local terms energy: -165.739919 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -594.950178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142667 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.001 local terms energy: -163.383822 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.729 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -590.886082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324524 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.001 local terms energy: -165.058158 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -537.795675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.795675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.057196 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -148.780 Base-Backbone interact. energy: 2.220 local terms energy: -138.100455 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.884 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -502.879084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.879084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.655226 (E_RNA) where: Base-Base interactions energy: -370.807 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.819 local terms energy: -135.029279 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -35.650 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: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -501.035012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.277687 (E_RNA) where: Base-Base interactions energy: -379.119 where: short stacking energy: -137.826 Base-Backbone interact. energy: -0.352 local terms energy: -122.806921 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -498.589752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.589752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.518199 (E_RNA) where: Base-Base interactions energy: -364.529 where: short stacking energy: -134.842 Base-Backbone interact. energy: 0.022 local terms energy: -135.011731 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.928 (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: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -477.771419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.771419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.928924 (E_RNA) where: Base-Base interactions energy: -347.750 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.469 local terms energy: -131.709650 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -423.231370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.231370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.226268 (E_RNA) where: Base-Base interactions energy: -317.856 where: short stacking energy: -112.514 Base-Backbone interact. energy: 1.517 local terms energy: -112.887613 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -30.799 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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -594.528035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.528035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.841163 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.003 local terms energy: -164.401413 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -596.797637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.797637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969731 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.000 local terms energy: -155.076047 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.498 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -584.597904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.724121 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.002 local terms energy: -156.951187 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -577.178345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.178345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575120 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.667 local terms energy: -148.861268 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -538.748220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.748220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.594064 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -148.198 Base-Backbone interact. energy: 2.079 local terms energy: -145.999088 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -504.259478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.259478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.788858 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.277 local terms energy: -132.628644 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -493.055345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.055345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.321325 (E_RNA) where: Base-Base interactions energy: -361.092 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.148 local terms energy: -136.081244 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -503.092055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.092055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723531 (E_RNA) where: Base-Base interactions energy: -370.986 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.171 local terms energy: -134.110121 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -477.999365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.983009 (E_RNA) where: Base-Base interactions energy: -352.886 where: short stacking energy: -134.052 Base-Backbone interact. energy: 2.805 local terms energy: -132.901733 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -447.198836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.198836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.516478 (E_RNA) where: Base-Base interactions energy: -335.322 where: short stacking energy: -115.683 Base-Backbone interact. energy: 0.272 local terms energy: -117.466660 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -597.415443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.415443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.937850 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.001 local terms energy: -155.873913 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.046 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: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -592.338484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.338484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486757 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.043 local terms energy: -162.162278 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -51.590 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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -581.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334149 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.001 local terms energy: -161.052128 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -588.999524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.999524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222420 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.002 local terms energy: -168.735100 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -52.124 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -552.035421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.035421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.545151 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -148.140 Base-Backbone interact. energy: 1.188 local terms energy: -144.499682 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -517.139527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.139527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.237635 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.039 local terms energy: -132.980702 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -34.965 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -512.515052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007680 (E_RNA) where: Base-Base interactions energy: -377.806 where: short stacking energy: -135.667 Base-Backbone interact. energy: 0.619 local terms energy: -138.242543 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -484.441491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.441491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.248301 (E_RNA) where: Base-Base interactions energy: -361.674 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.082 local terms energy: -125.492748 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -36.041 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -471.279147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.279147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.698928 (E_RNA) where: Base-Base interactions energy: -360.914 where: short stacking energy: -125.525 Base-Backbone interact. energy: 3.393 local terms energy: -115.177751 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -444.815400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.815400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.547748 (E_RNA) where: Base-Base interactions energy: -326.276 where: short stacking energy: -120.428 Base-Backbone interact. energy: 5.021 local terms energy: -129.292795 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 5.732 (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: 385 Temperature: 0.900000 Total energy: -605.191183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.347848 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.122 local terms energy: -162.796438 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -593.757110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.757110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.874681 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.002 local terms energy: -165.163893 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -588.109193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.109193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304829 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.015 local terms energy: -164.593471 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.212 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -579.797008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.797008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013817 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.212 local terms energy: -159.354447 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.818 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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -551.535065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.535065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.750494 (E_RNA) where: Base-Base interactions energy: -399.197 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.576 local terms energy: -152.977258 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -518.066648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.066648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.592167 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -137.591 Base-Backbone interact. energy: -0.736 local terms energy: -142.179141 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -38.219 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -483.031004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.031004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.340347 (E_RNA) where: Base-Base interactions energy: -357.446 where: short stacking energy: -128.883 Base-Backbone interact. energy: 0.850 local terms energy: -127.744819 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -472.841677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.841677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.370786 (E_RNA) where: Base-Base interactions energy: -364.392 where: short stacking energy: -132.582 Base-Backbone interact. energy: 3.377 local terms energy: -114.355757 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -486.607350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.607350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.754947 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -134.539 Base-Backbone interact. energy: 4.051 local terms energy: -128.687233 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 3.148 (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: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -437.934296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.934296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.284472 (E_RNA) where: Base-Base interactions energy: -332.155 where: short stacking energy: -132.278 Base-Backbone interact. energy: -1.307 local terms energy: -108.822157 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -597.273890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656941 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.049 local terms energy: -160.170142 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -593.133315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.133315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357967 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.004 local terms energy: -165.414481 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -594.635262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750286 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.123 local terms energy: -157.379268 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -579.450569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291802 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.000 local terms energy: -160.380403 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -541.737210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.737210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434801 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -147.248 Base-Backbone interact. energy: 0.867 local terms energy: -137.586429 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -523.337524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.337524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.020616 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -137.992 Base-Backbone interact. energy: 2.418 local terms energy: -144.748192 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -508.979158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.979158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.848465 (E_RNA) where: Base-Base interactions energy: -371.329 where: short stacking energy: -140.416 Base-Backbone interact. energy: 0.488 local terms energy: -139.007731 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -37.474 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -487.354233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.354233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.831070 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -142.289 Base-Backbone interact. energy: 0.012 local terms energy: -117.794094 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -429.016412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.016412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.927419 (E_RNA) where: Base-Base interactions energy: -320.841 where: short stacking energy: -112.987 Base-Backbone interact. energy: 0.259 local terms energy: -115.345334 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 6.911 (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: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -470.905948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.308850 (E_RNA) where: Base-Base interactions energy: -352.617 where: short stacking energy: -133.758 Base-Backbone interact. energy: 0.857 local terms energy: -122.548243 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -589.622201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954816 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.004 local terms energy: -161.726069 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -591.296720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.363470 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.001 local terms energy: -159.435956 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -585.993319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164014 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.000 local terms energy: -157.857609 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -551.405653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.405653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.196011 (E_RNA) where: Base-Base interactions energy: -399.345 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.161 local terms energy: -153.956112 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -575.900903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328198 (E_RNA) where: Base-Base interactions energy: -415.153 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.007 local terms energy: -161.167871 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -49.378 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -539.796574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.796574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.427170 (E_RNA) where: Base-Base interactions energy: -396.136 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.389 local terms energy: -143.902476 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -514.870412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.870412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.322502 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.667 local terms energy: -132.322032 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -491.205973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.205973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.695045 (E_RNA) where: Base-Base interactions energy: -361.591 where: short stacking energy: -128.665 Base-Backbone interact. energy: -0.067 local terms energy: -132.036743 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 2.489 (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: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -432.503813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.503813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.040169 (E_RNA) where: Base-Base interactions energy: -312.097 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.754 local terms energy: -125.189666 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -464.851495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.851495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.298588 (E_RNA) where: Base-Base interactions energy: -349.652 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.105 local terms energy: -119.541204 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 4.447 (S_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: 388 Temperature: 0.900000 Total energy: -603.974306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386230 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.001 local terms energy: -170.767444 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -592.215141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.215141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.219874 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.002 local terms energy: -154.992327 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -556.878091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.878091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980624 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -154.151 Base-Backbone interact. energy: 1.485 local terms energy: -143.800610 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -580.236539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327806 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.000 local terms energy: -161.920383 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -531.258219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.258219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.577822 (E_RNA) where: Base-Base interactions energy: -395.575 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.522 local terms energy: -135.480696 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -562.824537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.824537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.361163 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.002 local terms energy: -141.364465 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.892 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -511.847685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.847685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.708466 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -138.023 Base-Backbone interact. energy: 1.204 local terms energy: -126.534528 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -35.069 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -510.709007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.709007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.740608 (E_RNA) where: Base-Base interactions energy: -369.927 where: short stacking energy: -139.208 Base-Backbone interact. energy: 0.412 local terms energy: -143.225266 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -486.599707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.599707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.257939 (E_RNA) where: Base-Base interactions energy: -362.624 where: short stacking energy: -138.466 Base-Backbone interact. energy: -0.411 local terms energy: -126.223007 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -41.063 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -441.386713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.386713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.928955 (E_RNA) where: Base-Base interactions energy: -328.259 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.519 local terms energy: -116.150707 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -30.347 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -602.583774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.583774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.939621 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.000 local terms energy: -165.892039 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -591.061496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343982 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.804514 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -556.485106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.485106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.275923 (E_RNA) where: Base-Base interactions energy: -416.248 where: short stacking energy: -155.381 Base-Backbone interact. energy: 0.305 local terms energy: -141.332709 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -590.638433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.638433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.781882 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.001 local terms energy: -156.655810 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -526.815292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.815292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.847278 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.676 local terms energy: -134.380294 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -518.614132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.614132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.689367 (E_RNA) where: Base-Base interactions energy: -389.217 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.960 local terms energy: -129.512368 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -39.426 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: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -554.216347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.216347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578170 (E_RNA) where: Base-Base interactions energy: -415.749 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.005 local terms energy: -138.824098 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -499.471969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.471969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.405841 (E_RNA) where: Base-Base interactions energy: -359.932 where: short stacking energy: -139.921 Base-Backbone interact. energy: -0.296 local terms energy: -141.178348 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -490.122760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.122760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.018229 (E_RNA) where: Base-Base interactions energy: -358.327 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.038 local terms energy: -138.200277 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -434.493567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.493567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.877485 (E_RNA) where: Base-Base interactions energy: -319.521 where: short stacking energy: -116.157 Base-Backbone interact. energy: -1.030 local terms energy: -123.326860 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 9.384 (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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -602.602017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.602017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.873270 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.001 local terms energy: -168.906125 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -585.399785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.399785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625824 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.001 local terms energy: -153.425492 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -596.380697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696282 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.000 local terms energy: -165.738128 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -541.450603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.226961 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.312 local terms energy: -129.152431 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -528.895983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.895983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243910 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.651 local terms energy: -130.225326 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -526.306509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.306509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.601341 (E_RNA) where: Base-Base interactions energy: -384.476 where: short stacking energy: -143.591 Base-Backbone interact. energy: 0.534 local terms energy: -143.659427 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -560.150303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442635 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.124 local terms energy: -151.626119 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -477.119530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.119530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.722702 (E_RNA) where: Base-Base interactions energy: -361.763 where: short stacking energy: -129.230 Base-Backbone interact. energy: 0.176 local terms energy: -116.136226 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -492.415375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.415375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.826395 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.618 local terms energy: -131.917946 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -433.866991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.866991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.933053 (E_RNA) where: Base-Base interactions energy: -323.855 where: short stacking energy: -122.601 Base-Backbone interact. energy: 0.249 local terms energy: -120.327179 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -601.314962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.635987 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.239 local terms energy: -168.039701 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -598.443077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.443077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727537 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.000 local terms energy: -166.841663 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -582.391552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.391552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603399 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.217 local terms energy: -147.399210 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.212 (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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -541.017004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.017004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.335660 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -147.418 Base-Backbone interact. energy: 0.176 local terms energy: -130.067058 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -521.911769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.911769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.217617 (E_RNA) where: Base-Base interactions energy: -389.232 where: short stacking energy: -144.000 Base-Backbone interact. energy: 0.099 local terms energy: -133.085317 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -564.551274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898070 (E_RNA) where: Base-Base interactions energy: -412.704 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.006 local terms energy: -152.187988 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -517.096366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.276876 (E_RNA) where: Base-Base interactions energy: -387.071 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.637 local terms energy: -130.568958 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 1.181 (S_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: 391 Temperature: 1.250000 Total energy: -492.945171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.945171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.100699 (E_RNA) where: Base-Base interactions energy: -373.484 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.088 local terms energy: -129.255425 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -474.495511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.495511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.880439 (E_RNA) where: Base-Base interactions energy: -359.736 where: short stacking energy: -127.510 Base-Backbone interact. energy: 1.029 local terms energy: -116.174110 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -26.560 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: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -445.224711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.224711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.250303 (E_RNA) where: Base-Base interactions energy: -332.692 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.199 local terms energy: -121.359692 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -30.718 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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -600.034057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.034057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207101 (E_RNA) where: Base-Base interactions energy: -441.708 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.589 local terms energy: -158.242791 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -594.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069856 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.005 local terms energy: -158.520147 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -590.614154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.614154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760593 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.000 local terms energy: -166.367923 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.146 (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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -534.214938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.214938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.708610 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -144.714 Base-Backbone interact. energy: -1.698 local terms energy: -135.207485 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -560.351061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.813459 (E_RNA) where: Base-Base interactions energy: -416.664 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.575 local terms energy: -143.574734 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -512.121105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.121105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.289912 (E_RNA) where: Base-Base interactions energy: -371.083 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.702 local terms energy: -141.504394 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -502.400360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.400360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.863008 (E_RNA) where: Base-Base interactions energy: -369.210 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.168 local terms energy: -134.485626 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -477.006663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.006663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671736 (E_RNA) where: Base-Base interactions energy: -346.759 where: short stacking energy: -132.264 Base-Backbone interact. energy: 1.705 local terms energy: -136.617433 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 4.665 (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: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -481.100640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.100640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.968051 (E_RNA) where: Base-Base interactions energy: -370.101 where: short stacking energy: -130.384 Base-Backbone interact. energy: 0.548 local terms energy: -112.415150 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -461.715580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.715580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.426932 (E_RNA) where: Base-Base interactions energy: -341.134 where: short stacking energy: -126.515 Base-Backbone interact. energy: 1.942 local terms energy: -124.234755 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -35.113 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -600.126784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285570 (E_RNA) where: Base-Base interactions energy: -435.694 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.212 local terms energy: -164.854116 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -585.498747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.498747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655620 (E_RNA) where: Base-Base interactions energy: -432.335 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.001 local terms energy: -153.319490 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -577.865898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.865898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.118524 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.008 local terms energy: -158.905581 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -576.881583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.196512 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.246 local terms energy: -154.284539 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -543.221647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294246 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -151.008 Base-Backbone interact. energy: -1.378 local terms energy: -148.905099 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -514.485274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.485274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.475358 (E_RNA) where: Base-Base interactions energy: -376.872 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.337 local terms energy: -139.266100 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -38.520 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: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -502.389446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.389446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.554621 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -129.798 Base-Backbone interact. energy: -0.361 local terms energy: -135.429383 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -483.000480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.000480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.941292 (E_RNA) where: Base-Base interactions energy: -354.629 where: short stacking energy: -134.671 Base-Backbone interact. energy: -0.382 local terms energy: -130.929975 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -486.246201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.246201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.934058 (E_RNA) where: Base-Base interactions energy: -359.181 where: short stacking energy: -128.557 Base-Backbone interact. energy: -0.833 local terms energy: -128.919792 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -40.567 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: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -465.488493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.847525 (E_RNA) where: Base-Base interactions energy: -338.060 where: short stacking energy: -127.020 Base-Backbone interact. energy: -0.999 local terms energy: -133.788782 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.994016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335664 (E_RNA) where: Base-Base interactions energy: -442.703 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.001 local terms energy: -161.632265 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -50.796 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -598.491686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.645091 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.001 local terms energy: -165.748239 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -577.293575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.293575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884559 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.006 local terms energy: -158.879025 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -597.879897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.977577 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.000 local terms energy: -167.509477 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -517.938973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.938973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.981766 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.759 local terms energy: -127.491369 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -38.497 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -535.966995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.966995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500740 (E_RNA) where: Base-Base interactions energy: -402.269 where: short stacking energy: -150.461 Base-Backbone interact. energy: 2.311 local terms energy: -137.042791 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -506.499197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.499197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.864559 (E_RNA) where: Base-Base interactions energy: -379.553 where: short stacking energy: -134.984 Base-Backbone interact. energy: -0.461 local terms energy: -127.850959 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -501.519543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.519543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.265440 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -138.433 Base-Backbone interact. energy: 0.925 local terms energy: -129.587934 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -468.730634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.730634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.900418 (E_RNA) where: Base-Base interactions energy: -326.258 where: short stacking energy: -123.469 Base-Backbone interact. energy: -0.888 local terms energy: -145.754601 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 4.170 (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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -488.106087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.106087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.625864 (E_RNA) where: Base-Base interactions energy: -363.517 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.164 local terms energy: -125.944132 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -605.441608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.441608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.685720 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.002 local terms energy: -166.362341 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -600.348827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.348827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.466626 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.000 local terms energy: -162.553098 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.057 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -586.557830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937569 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.001 local terms energy: -164.072178 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -586.051547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.051547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.350896 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.472 local terms energy: -156.148244 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -525.483962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.483962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.074206 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -144.358 Base-Backbone interact. energy: 0.296 local terms energy: -135.203046 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -35.300 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -514.106491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.106491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.630071 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -132.651 Base-Backbone interact. energy: -0.228 local terms energy: -139.794638 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -498.598927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.598927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.138662 (E_RNA) where: Base-Base interactions energy: -366.330 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.818 local terms energy: -135.990183 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -37.285 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: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -480.471931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.420815 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -135.017 Base-Backbone interact. energy: 1.056 local terms energy: -128.798782 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -476.096131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.096131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.744640 (E_RNA) where: Base-Base interactions energy: -358.578 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.286 local terms energy: -117.881139 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -471.240831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.240831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.650715 (E_RNA) where: Base-Base interactions energy: -339.876 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.462 local terms energy: -137.312896 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -604.384601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.384601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.612887 (E_RNA) where: Base-Base interactions energy: -441.526 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.041 local terms energy: -163.045535 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -604.454785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.454785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.547173 (E_RNA) where: Base-Base interactions energy: -441.622 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.042 local terms energy: -162.883023 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -592.397838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.397838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.491980 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.006 local terms energy: -162.795139 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -52.026 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -580.822969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301039 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.006 local terms energy: -157.673493 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -522.178614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.178614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.349726 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -141.319 Base-Backbone interact. energy: 0.193 local terms energy: -139.821997 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -518.174659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.174659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.052873 (E_RNA) where: Base-Base interactions energy: -388.404 where: short stacking energy: -144.842 Base-Backbone interact. energy: 0.241 local terms energy: -132.084425 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 1.878 (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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -504.189599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.189599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.537665 (E_RNA) where: Base-Base interactions energy: -380.786 where: short stacking energy: -139.786 Base-Backbone interact. energy: 0.360 local terms energy: -125.111434 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -482.734449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.734449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.977442 (E_RNA) where: Base-Base interactions energy: -353.639 where: short stacking energy: -136.998 Base-Backbone interact. energy: -1.127 local terms energy: -131.210977 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -41.689 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -469.117297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.117297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.678454 (E_RNA) where: Base-Base interactions energy: -344.876 where: short stacking energy: -128.681 Base-Backbone interact. energy: -0.395 local terms energy: -126.407363 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 2.561 (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: 396 Temperature: 1.350000 Total energy: -475.431135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.559492 (E_RNA) where: Base-Base interactions energy: -347.242 where: short stacking energy: -134.236 Base-Backbone interact. energy: 0.468 local terms energy: -133.785733 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 5.128 (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: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -606.037859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.635719 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.000 local terms energy: -173.863150 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.466 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -594.421686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.421686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809165 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.282 local terms energy: -163.469028 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.877 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -586.987382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.987382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.259302 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.048 local terms energy: -162.486563 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.423 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: 397 Temperature: 1.050000 Total energy: -579.387899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925298 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.022 local terms energy: -149.105060 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -520.219468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.219468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.804834 (E_RNA) where: Base-Base interactions energy: -390.680 where: short stacking energy: -138.389 Base-Backbone interact. energy: 1.214 local terms energy: -131.338333 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -34.736 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -523.941976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.941976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.404368 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -148.891 Base-Backbone interact. energy: 0.752 local terms energy: -128.043093 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -34.726 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: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -515.008206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.008206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.830727 (E_RNA) where: Base-Base interactions energy: -389.275 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.354 local terms energy: -128.841428 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -484.484614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.484614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.742153 (E_RNA) where: Base-Base interactions energy: -361.465 where: short stacking energy: -136.018 Base-Backbone interact. energy: 0.565 local terms energy: -125.841828 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -435.592059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.592059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.944782 (E_RNA) where: Base-Base interactions energy: -325.329 where: short stacking energy: -121.083 Base-Backbone interact. energy: -0.928 local terms energy: -116.687788 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -474.593257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.593257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.495318 (E_RNA) where: Base-Base interactions energy: -350.910 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.903 local terms energy: -123.681674 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -39.585 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -600.271817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.271817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451263 (E_RNA) where: Base-Base interactions energy: -443.471 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.042 local terms energy: -156.937914 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.471 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -604.996764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.996764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.165450 (E_RNA) where: Base-Base interactions energy: -438.651 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.002 local terms energy: -166.512734 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.606 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -593.828960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048587 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.007 local terms energy: -160.580792 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -589.524416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798556 (E_RNA) where: Base-Base interactions energy: -430.428 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.001 local terms energy: -159.369637 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -540.058156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.058156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.770969 (E_RNA) where: Base-Base interactions energy: -395.413 where: short stacking energy: -136.448 Base-Backbone interact. energy: 2.599 local terms energy: -147.957206 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -42.435 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -536.047322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.047322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.837946 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -136.662 Base-Backbone interact. energy: 0.237 local terms energy: -142.461706 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -522.642198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.642198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.977355 (E_RNA) where: Base-Base interactions energy: -375.022 where: short stacking energy: -139.715 Base-Backbone interact. energy: -1.804 local terms energy: -147.340742 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -486.910666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.910666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.852335 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -132.644 Base-Backbone interact. energy: -1.176 local terms energy: -123.113443 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -465.567117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.567117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.625755 (E_RNA) where: Base-Base interactions energy: -350.518 where: short stacking energy: -129.570 Base-Backbone interact. energy: -0.336 local terms energy: -116.771892 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 2.059 (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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -451.254111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.254111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.971572 (E_RNA) where: Base-Base interactions energy: -348.279 where: short stacking energy: -132.513 Base-Backbone interact. energy: 1.028 local terms energy: -106.936275 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -588.263380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.263380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.508010 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.004 local terms energy: -161.305810 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -48.448 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: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -596.357612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112370 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.122 local terms energy: -164.937490 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -588.994479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.329966 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.002 local terms energy: -163.096203 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.173 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -582.042073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.218691 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.002 local terms energy: -164.603824 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -534.429401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.429401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.310803 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -139.454 Base-Backbone interact. energy: 2.329 local terms energy: -149.285841 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -522.252457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.252457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.616877 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -148.214 Base-Backbone interact. energy: 1.906 local terms energy: -141.447106 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -42.195 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -517.618338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.618338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.096134 (E_RNA) where: Base-Base interactions energy: -380.787 where: short stacking energy: -145.816 Base-Backbone interact. energy: 4.648 local terms energy: -143.957309 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -496.056158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.056158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.394389 (E_RNA) where: Base-Base interactions energy: -369.253 where: short stacking energy: -128.384 Base-Backbone interact. energy: -0.342 local terms energy: -126.799434 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -471.603886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.603886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.502503 (E_RNA) where: Base-Base interactions energy: -344.040 where: short stacking energy: -115.391 Base-Backbone interact. energy: 0.608 local terms energy: -131.070891 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 2.899 (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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -455.390527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.390527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.547004 (E_RNA) where: Base-Base interactions energy: -347.177 where: short stacking energy: -126.723 Base-Backbone interact. energy: 1.579 local terms energy: -120.498639 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -602.639680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.639680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926788 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -170.441169 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -51.903 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -590.878784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138635 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.284 local terms energy: -164.623310 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -586.509409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.509409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608621 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.253 local terms energy: -154.917802 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -591.030269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430909 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.001 local terms energy: -152.548515 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -534.274850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.274850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.019564 (E_RNA) where: Base-Base interactions energy: -388.436 where: short stacking energy: -141.592 Base-Backbone interact. energy: 0.393 local terms energy: -146.977355 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -39.926 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -523.484707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.484707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.629897 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.205 local terms energy: -139.652055 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -507.798199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.798199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.973520 (E_RNA) where: Base-Base interactions energy: -383.761 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.999 local terms energy: -127.213472 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -495.994979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.994979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.025092 (E_RNA) where: Base-Base interactions energy: -370.182 where: short stacking energy: -134.001 Base-Backbone interact. energy: 4.623 local terms energy: -132.465818 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -484.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.639173 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -142.091 Base-Backbone interact. energy: 0.168 local terms energy: -124.873611 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -460.790036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.790036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.121876 (E_RNA) where: Base-Base interactions energy: -329.874 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.953 local terms energy: -134.294300 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -604.184421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275824 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.001 local terms energy: -168.787723 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.942 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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -595.186994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.611084 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.169 local terms energy: -165.432056 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -584.889988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.589295 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.006 local terms energy: -158.383325 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -46.663 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: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -578.809122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.985523 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.001 local terms energy: -156.495018 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -542.027523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.027523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.917844 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -146.679 Base-Backbone interact. energy: 0.075 local terms energy: -145.566066 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.890 (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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -534.628328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.628328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.442118 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.908 local terms energy: -133.699520 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -39.490 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -493.391228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.391228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.250460 (E_RNA) where: Base-Base interactions energy: -374.662 where: short stacking energy: -133.133 Base-Backbone interact. energy: 1.419 local terms energy: -123.007477 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -501.275653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.275653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.089707 (E_RNA) where: Base-Base interactions energy: -368.590 where: short stacking energy: -133.760 Base-Backbone interact. energy: 0.245 local terms energy: -134.983721 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -490.541084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.541084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.686951 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -133.684 Base-Backbone interact. energy: 1.819 local terms energy: -124.192110 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -463.583413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.583413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.361962 (E_RNA) where: Base-Base interactions energy: -344.840 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.036 local terms energy: -119.485776 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -607.191887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.191887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354877 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -172.247597 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -596.518918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.806031 (E_RNA) where: Base-Base interactions energy: -431.780 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.003 local terms energy: -165.023289 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.415 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -584.764860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025502 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.001 local terms energy: -158.236972 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -584.891725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.891725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181479 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.123 local terms energy: -154.705622 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -536.594183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.594183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.176319 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.163 local terms energy: -139.378148 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -516.077438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.077438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.766098 (E_RNA) where: Base-Base interactions energy: -371.953 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.194 local terms energy: -144.618987 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -496.311987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.311987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.998786 (E_RNA) where: Base-Base interactions energy: -368.526 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.179 local terms energy: -129.294239 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.687 (S_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: 402 Temperature: 1.250000 Total energy: -490.773004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.773004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.134663 (E_RNA) where: Base-Base interactions energy: -366.176 where: short stacking energy: -139.654 Base-Backbone interact. energy: -1.003 local terms energy: -124.956222 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -37.024 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: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -493.386454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.386454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.414711 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.997 local terms energy: -125.960241 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -39.710 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -467.640618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.640618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.877312 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -126.149 Base-Backbone interact. energy: 0.757 local terms energy: -120.974640 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -603.623856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.712106 (E_RNA) where: Base-Base interactions energy: -445.166 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.122 local terms energy: -158.423635 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -589.601082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.601082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067360 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.001 local terms energy: -159.624720 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.546 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -590.934482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.934482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070196 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.010 local terms energy: -163.046741 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -545.569383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.834128 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.244 local terms energy: -135.360736 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -578.485070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.485070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829911 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.001 local terms energy: -158.205982 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -498.141871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.141871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.508508 (E_RNA) where: Base-Base interactions energy: -368.680 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.171 local terms energy: -132.657896 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -32.782 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -509.831965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.831965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.691733 (E_RNA) where: Base-Base interactions energy: -376.090 where: short stacking energy: -132.472 Base-Backbone interact. energy: -1.166 local terms energy: -133.435771 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -34.802 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: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -493.623472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.623472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.422693 (E_RNA) where: Base-Base interactions energy: -362.375 where: short stacking energy: -125.785 Base-Backbone interact. energy: -1.666 local terms energy: -130.381385 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -38.470 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: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -472.857860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.857860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.776950 (E_RNA) where: Base-Base interactions energy: -354.647 where: short stacking energy: -127.779 Base-Backbone interact. energy: -0.329 local terms energy: -119.800700 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -34.926 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: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -466.319866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.319866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.899642 (E_RNA) where: Base-Base interactions energy: -336.684 where: short stacking energy: -122.936 Base-Backbone interact. energy: 2.176 local terms energy: -134.391299 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -603.583739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.583739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.729530 (E_RNA) where: Base-Base interactions energy: -437.421 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.003 local terms energy: -166.305562 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -591.912862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.912862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990482 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.138 local terms energy: -160.683080 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.117335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.117335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474185 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.004 local terms energy: -165.192291 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -52.421 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -555.876841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.876841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488383 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.167 local terms energy: -153.642167 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -579.301566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878180 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.224 local terms energy: -166.960254 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.599 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: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -496.242868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.242868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.166650 (E_RNA) where: Base-Base interactions energy: -377.255 where: short stacking energy: -144.828 Base-Backbone interact. energy: 0.144 local terms energy: -122.055157 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 2.924 (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: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -485.032934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.032934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.558435 (E_RNA) where: Base-Base interactions energy: -361.560 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.893 local terms energy: -127.105891 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 4.526 (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: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -512.920542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.920542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.886801 (E_RNA) where: Base-Base interactions energy: -390.865 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.639 local terms energy: -122.383226 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -472.460986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.460986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.392318 (E_RNA) where: Base-Base interactions energy: -352.917 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.214 local terms energy: -122.261357 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -478.576586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.576586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.827434 (E_RNA) where: Base-Base interactions energy: -350.270 where: short stacking energy: -127.775 Base-Backbone interact. energy: -0.232 local terms energy: -129.326040 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 1.251 (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: 405 Temperature: 0.900000 Total energy: -605.139245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.139245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.333747 (E_RNA) where: Base-Base interactions energy: -435.966 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.000 local terms energy: -169.367400 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -601.541224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.541224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895256 (E_RNA) where: Base-Base interactions energy: -442.826 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.001 local terms energy: -159.068763 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -595.659125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.659125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.842783 (E_RNA) where: Base-Base interactions energy: -436.004 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.001 local terms energy: -159.838300 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -586.896871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296537 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.122 local terms energy: -161.865173 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.904 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: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -546.471220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.471220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.879505 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.329 local terms energy: -138.292118 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -504.586378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.586378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.888116 (E_RNA) where: Base-Base interactions energy: -364.433 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.201 local terms energy: -143.673497 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -507.008838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.008838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.147420 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.817 local terms energy: -140.182499 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -515.587015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.587015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.177128 (E_RNA) where: Base-Base interactions energy: -385.660 where: short stacking energy: -137.010 Base-Backbone interact. energy: 1.067 local terms energy: -131.584394 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -481.009158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.009158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.738399 (E_RNA) where: Base-Base interactions energy: -372.512 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.697 local terms energy: -110.528735 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -33.562 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: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -489.628223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.628223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.854149 (E_RNA) where: Base-Base interactions energy: -368.007 where: short stacking energy: -132.917 Base-Backbone interact. energy: 6.368 local terms energy: -131.215531 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -611.041338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.041338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.182141 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.001 local terms energy: -172.903857 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -51.268 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: 406 Temperature: 0.950000 Total energy: -590.976421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381540 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.239 local terms energy: -165.249401 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -587.530517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233623 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.587 local terms energy: -160.598682 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.917 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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -580.264847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386372 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.001 local terms energy: -145.734261 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.855 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -526.897812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.897812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.814799 (E_RNA) where: Base-Base interactions energy: -391.644 where: short stacking energy: -141.581 Base-Backbone interact. energy: 5.202 local terms energy: -143.292524 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -523.253713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.253713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.785076 (E_RNA) where: Base-Base interactions energy: -393.012 where: short stacking energy: -141.888 Base-Backbone interact. energy: 0.513 local terms energy: -137.894590 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -518.452543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.452543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.469704 (E_RNA) where: Base-Base interactions energy: -379.282 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.372 local terms energy: -139.815739 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -39.836 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -506.527282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.527282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.885238 (E_RNA) where: Base-Base interactions energy: -365.164 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.921 local terms energy: -141.800521 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -496.539608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.539608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.712513 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -133.533 Base-Backbone interact. energy: -0.584 local terms energy: -133.877477 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -479.000723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.000723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.914953 (E_RNA) where: Base-Base interactions energy: -357.146 where: short stacking energy: -128.991 Base-Backbone interact. energy: 0.474 local terms energy: -125.242378 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -31.995 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -600.776483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989253 (E_RNA) where: Base-Base interactions energy: -439.019 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.004 local terms energy: -161.965958 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.186 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -586.361553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.527670 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.041 local terms energy: -163.551630 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.669 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: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -584.292961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.292961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959235 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.002 local terms energy: -158.270542 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.189 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: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -584.273659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358608 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.002 local terms energy: -149.361630 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -523.145341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.145341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.566727 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.071 local terms energy: -140.723139 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -535.939059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.939059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.893313 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -147.168 Base-Backbone interact. energy: 0.196 local terms energy: -134.807103 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -511.871306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.871306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.253605 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.489 local terms energy: -139.169424 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -35.940 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -505.448996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.448996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.450417 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.145 local terms energy: -118.591481 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -475.086051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.086051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.197453 (E_RNA) where: Base-Base interactions energy: -351.913 where: short stacking energy: -119.478 Base-Backbone interact. energy: 0.836 local terms energy: -125.120341 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.111 (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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -499.578654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.578654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.768528 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.165 local terms energy: -131.399010 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.059454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.059454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.131301 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.003 local terms energy: -172.047300 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -595.404958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.404958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.263574 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.041 local terms energy: -162.883556 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -51.463 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -583.501299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.501299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754893 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -153.270715 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -576.655626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.655626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.849702 (E_RNA) where: Base-Base interactions energy: -420.588 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.001 local terms energy: -156.260657 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -530.565762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.565762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.806981 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -137.190 Base-Backbone interact. energy: -0.321 local terms energy: -143.024017 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -38.630 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -518.494705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.494705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.447961 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -141.165 Base-Backbone interact. energy: 1.247 local terms energy: -139.956448 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -512.439867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.439867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.088948 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.161 local terms energy: -140.326265 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -511.680137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.680137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.641862 (E_RNA) where: Base-Base interactions energy: -372.032 where: short stacking energy: -134.418 Base-Backbone interact. energy: 1.586 local terms energy: -143.196063 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -38.875 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: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -470.566506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.566506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.987031 (E_RNA) where: Base-Base interactions energy: -353.301 where: short stacking energy: -128.586 Base-Backbone interact. energy: 5.481 local terms energy: -128.475400 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -492.112654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.112654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.122983 (E_RNA) where: Base-Base interactions energy: -355.431 where: short stacking energy: -124.551 Base-Backbone interact. energy: -1.271 local terms energy: -137.420140 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -602.098427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.098427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340885 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.001 local terms energy: -172.240425 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.843 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: 409 Temperature: 0.950000 Total energy: -593.382803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.672623 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.001 local terms energy: -158.906668 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -577.856395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871395 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.003 local terms energy: -158.584420 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -573.243255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.503200 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.166 local terms energy: -150.688963 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -47.501 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -533.287125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.287125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.335092 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -144.603 Base-Backbone interact. energy: 0.331 local terms energy: -144.063466 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -42.739 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: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -525.900572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.900572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.404887 (E_RNA) where: Base-Base interactions energy: -384.910 where: short stacking energy: -139.883 Base-Backbone interact. energy: -1.270 local terms energy: -140.225654 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -514.583451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.583451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.504324 (E_RNA) where: Base-Base interactions energy: -383.831 where: short stacking energy: -142.084 Base-Backbone interact. energy: -1.242 local terms energy: -131.430690 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.900 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -497.254159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.254159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.636663 (E_RNA) where: Base-Base interactions energy: -374.249 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.708 local terms energy: -125.679676 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -461.211972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.211972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.875669 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -129.460 Base-Backbone interact. energy: 1.494 local terms energy: -105.468073 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -489.491441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.491441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.192511 (E_RNA) where: Base-Base interactions energy: -368.049 where: short stacking energy: -133.184 Base-Backbone interact. energy: -0.277 local terms energy: -123.866104 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.098 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -596.021876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141642 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.004 local terms energy: -161.364917 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -595.557326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640743 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.001 local terms energy: -159.268089 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -594.647890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.647890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772628 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.003 local terms energy: -161.695827 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -51.410 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -576.965906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.099457 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.041 local terms energy: -161.482143 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -536.026066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.026066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.411472 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -144.215 Base-Backbone interact. energy: 1.718 local terms energy: -141.977815 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -39.760 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: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -508.200237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.200237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.360226 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.755 local terms energy: -128.717771 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -40.462 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -504.370056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.370056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.390737 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -131.589 Base-Backbone interact. energy: -0.570 local terms energy: -131.750058 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 2.021 (S_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: 410 Temperature: 1.250000 Total energy: -480.062958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.062958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.750862 (E_RNA) where: Base-Base interactions energy: -355.059 where: short stacking energy: -136.774 Base-Backbone interact. energy: -0.552 local terms energy: -127.140190 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -35.296 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -494.917834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.917834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.077602 (E_RNA) where: Base-Base interactions energy: -379.625 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.278 local terms energy: -116.175248 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -458.188904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.188904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.467569 (E_RNA) where: Base-Base interactions energy: -341.333 where: short stacking energy: -132.561 Base-Backbone interact. energy: -1.608 local terms energy: -120.530335 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -596.868076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.868076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.061342 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.003 local terms energy: -161.895828 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.137 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: 411 Temperature: 0.950000 Total energy: -586.650706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.010262 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.001 local terms energy: -152.736619 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -602.357072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.357072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653838 (E_RNA) where: Base-Base interactions energy: -447.005 where: short stacking energy: -174.893 Base-Backbone interact. energy: -0.001 local terms energy: -155.647262 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.353 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -581.590181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.590181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040901 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.000 local terms energy: -156.365728 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -531.502764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.502764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.210671 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -140.996 Base-Backbone interact. energy: 1.474 local terms energy: -136.819017 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -39.310 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -506.888100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.888100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.286525 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.465 local terms energy: -130.813188 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -38.658 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: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -500.392308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.392308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744163 (E_RNA) where: Base-Base interactions energy: -370.214 where: short stacking energy: -138.865 Base-Backbone interact. energy: 2.243 local terms energy: -133.772826 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -512.097053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.097053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.068316 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -144.526 Base-Backbone interact. energy: 1.172 local terms energy: -132.522336 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -478.671892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.671892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.934738 (E_RNA) where: Base-Base interactions energy: -365.389 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.105 local terms energy: -114.607675 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -471.843403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.843403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.236183 (E_RNA) where: Base-Base interactions energy: -365.944 where: short stacking energy: -130.968 Base-Backbone interact. energy: 10.638 local terms energy: -120.930405 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -592.959682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.959682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.077917 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.001 local terms energy: -160.070660 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -50.218 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: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -592.122520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.122520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290145 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.156 local terms energy: -164.866059 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -589.675021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857437 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.001 local terms energy: -159.071781 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -583.276209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732618 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.129 local terms energy: -158.620019 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.323 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: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -542.180943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.180943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.576289 (E_RNA) where: Base-Base interactions energy: -398.536 where: short stacking energy: -145.007 Base-Backbone interact. energy: 0.447 local terms energy: -144.487050 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -504.907926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.907926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.216812 (E_RNA) where: Base-Base interactions energy: -379.433 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.708 local terms energy: -126.075711 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -506.463345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.463345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.953059 (E_RNA) where: Base-Base interactions energy: -365.083 where: short stacking energy: -126.982 Base-Backbone interact. energy: 1.038 local terms energy: -143.908436 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -38.346 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -509.115052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.115052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577833 (E_RNA) where: Base-Base interactions energy: -378.552 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.671 local terms energy: -133.354984 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 3.463 (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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -468.473697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.473697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.335410 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -129.672 Base-Backbone interact. energy: 3.737 local terms energy: -117.850479 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -456.786315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.786315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.614265 (E_RNA) where: Base-Base interactions energy: -344.150 where: short stacking energy: -125.028 Base-Backbone interact. energy: 0.422 local terms energy: -117.393319 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 2.828 (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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -594.785949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976824 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.004 local terms energy: -165.155956 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.231 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -594.464055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.782948 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.083 local terms energy: -163.786928 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -585.439476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.439476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.074646 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.001 local terms energy: -151.838507 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -51.686 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -582.393220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.393220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703346 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.001 local terms energy: -157.904097 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -537.386645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.386645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508279 (E_RNA) where: Base-Base interactions energy: -394.740 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.309 local terms energy: -143.901877 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -526.800303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.965790 (E_RNA) where: Base-Base interactions energy: -379.761 where: short stacking energy: -136.370 Base-Backbone interact. energy: 1.015 local terms energy: -150.219944 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -511.814992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.814992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.839738 (E_RNA) where: Base-Base interactions energy: -376.713 where: short stacking energy: -131.930 Base-Backbone interact. energy: 1.987 local terms energy: -139.113755 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 2.025 (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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -504.016922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.016922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.817646 (E_RNA) where: Base-Base interactions energy: -386.785 where: short stacking energy: -139.667 Base-Backbone interact. energy: 0.565 local terms energy: -120.597370 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -481.360223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.360223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.981285 (E_RNA) where: Base-Base interactions energy: -360.579 where: short stacking energy: -130.737 Base-Backbone interact. energy: 0.276 local terms energy: -121.679028 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -469.172543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.172543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.235400 (E_RNA) where: Base-Base interactions energy: -362.724 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.300 local terms energy: -109.211084 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -604.814856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.814856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154008 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.001 local terms energy: -172.257774 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -582.102408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.430432 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.239 local terms energy: -150.675571 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -47.801 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -586.611099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112388 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.575 local terms energy: -159.991565 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -53.117 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -589.730444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.730444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.035097 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.001 local terms energy: -155.333867 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -533.206356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.206356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.980772 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.452 local terms energy: -136.894272 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -525.726550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.726550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.725838 (E_RNA) where: Base-Base interactions energy: -380.301 where: short stacking energy: -133.996 Base-Backbone interact. energy: -1.328 local terms energy: -146.097602 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -510.969376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.969376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.798692 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -140.837 Base-Backbone interact. energy: 3.889 local terms energy: -124.176074 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -502.003305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.003305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.009731 (E_RNA) where: Base-Base interactions energy: -385.804 where: short stacking energy: -143.550 Base-Backbone interact. energy: 0.657 local terms energy: -119.862739 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -465.993912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.993912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.404852 (E_RNA) where: Base-Base interactions energy: -345.985 where: short stacking energy: -124.235 Base-Backbone interact. energy: -0.543 local terms energy: -122.876204 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -31.635 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -474.485688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.485688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.050521 (E_RNA) where: Base-Base interactions energy: -349.078 where: short stacking energy: -121.030 Base-Backbone interact. energy: -0.320 local terms energy: -129.653382 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.421213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.422973 (E_RNA) where: Base-Base interactions energy: -443.793 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.002 local terms energy: -162.628511 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -599.179744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.179744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.576427 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.292 local terms energy: -169.556575 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -589.768579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.768579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.063388 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.001 local terms energy: -164.885092 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -51.196 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: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -581.801356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953135 (E_RNA) where: Base-Base interactions energy: -426.110 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.280 local terms energy: -155.563496 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -533.491619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.491619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.583540 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.606 local terms energy: -151.526911 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -539.816238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.816238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.714523 (E_RNA) where: Base-Base interactions energy: -398.969 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.308 local terms energy: -141.438116 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -39.334 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: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -511.271516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.271516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.235565 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -145.398 Base-Backbone interact. energy: 2.219 local terms energy: -118.374511 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -37.320 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -497.173700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.173700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.558795 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.339 local terms energy: -131.315701 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -36.662 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -483.874746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.874746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.556633 (E_RNA) where: Base-Base interactions energy: -360.045 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.715 local terms energy: -129.796427 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -452.117742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.117742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.194185 (E_RNA) where: Base-Base interactions energy: -348.681 where: short stacking energy: -129.481 Base-Backbone interact. energy: 1.185 local terms energy: -109.697972 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -599.759701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014321 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.001 local terms energy: -165.014889 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.808 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -596.416711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.416711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.621472 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.000 local terms energy: -162.415403 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.966 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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -589.306556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640547 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.000 local terms energy: -156.573851 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -582.490759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.490759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.021770 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.007 local terms energy: -160.350095 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -536.014152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.014152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.310807 (E_RNA) where: Base-Base interactions energy: -399.868 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.900 local terms energy: -136.542926 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -529.070154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.070154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.954889 (E_RNA) where: Base-Base interactions energy: -389.864 where: short stacking energy: -139.942 Base-Backbone interact. energy: -2.243 local terms energy: -137.848542 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -39.586 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -517.478692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.478692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.502844 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -148.114 Base-Backbone interact. energy: 2.139 local terms energy: -127.259777 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -508.740272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.740272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.932477 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -140.858 Base-Backbone interact. energy: -0.697 local terms energy: -141.719674 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 2.192 (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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -473.065125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.065125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.879430 (E_RNA) where: Base-Base interactions energy: -356.066 where: short stacking energy: -136.944 Base-Backbone interact. energy: -0.737 local terms energy: -120.273640 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -453.928405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.928405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.602003 (E_RNA) where: Base-Base interactions energy: -339.269 where: short stacking energy: -121.475 Base-Backbone interact. energy: 0.233 local terms energy: -117.566556 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -590.287536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.657225 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.000 local terms energy: -153.306606 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -597.583962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.833904 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.001 local terms energy: -166.366601 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -590.830091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.830091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.106174 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.000 local terms energy: -158.694506 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -585.694721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.857677 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.011 local terms energy: -156.015125 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -51.621 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: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -543.652574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.652574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.481212 (E_RNA) where: Base-Base interactions energy: -400.754 where: short stacking energy: -147.170 Base-Backbone interact. energy: 4.893 local terms energy: -148.620762 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -515.651853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.594881 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -135.724 Base-Backbone interact. energy: -0.417 local terms energy: -138.559696 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -38.051 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: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -515.382404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.382404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.777821 (E_RNA) where: Base-Base interactions energy: -389.618 where: short stacking energy: -144.385 Base-Backbone interact. energy: 0.062 local terms energy: -127.933551 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -504.815783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.815783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.005244 (E_RNA) where: Base-Base interactions energy: -388.945 where: short stacking energy: -136.898 Base-Backbone interact. energy: 4.561 local terms energy: -122.621244 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -461.107565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.107565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.786316 (E_RNA) where: Base-Base interactions energy: -339.033 where: short stacking energy: -132.009 Base-Backbone interact. energy: -0.121 local terms energy: -127.631660 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -479.658304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.658304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.593737 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -128.813 Base-Backbone interact. energy: -0.513 local terms energy: -120.888201 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -605.150144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835604 (E_RNA) where: Base-Base interactions energy: -439.682 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.000 local terms energy: -166.153701 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -51.078 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: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -590.753971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.753971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875112 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.003 local terms energy: -164.332486 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -588.920845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094129 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.001 local terms energy: -161.913868 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -47.821 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: 418 Temperature: 1.050000 Total energy: -583.264344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.264344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699013 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.001 local terms energy: -163.469197 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -532.944487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571241 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -140.944 Base-Backbone interact. energy: -1.875 local terms energy: -146.766192 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -40.504 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -522.879880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.879880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.099680 (E_RNA) where: Base-Base interactions energy: -388.345 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.480 local terms energy: -136.274510 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 2.220 (S_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: 418 Temperature: 1.200000 Total energy: -514.376427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.376427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.859132 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -134.265 Base-Backbone interact. energy: -0.162 local terms energy: -125.010407 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -480.512601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.512601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706662 (E_RNA) where: Base-Base interactions energy: -351.863 where: short stacking energy: -122.030 Base-Backbone interact. energy: -1.144 local terms energy: -130.700485 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -477.146890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.146890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.422836 (E_RNA) where: Base-Base interactions energy: -350.467 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.007 local terms energy: -135.116869 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -471.007534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.007534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.593874 (E_RNA) where: Base-Base interactions energy: -352.560 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.412 local terms energy: -119.621564 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -597.256456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.256456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.943629 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.042 local terms energy: -161.162556 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -599.803903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891941 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.000 local terms energy: -159.758801 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.805 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -586.279401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.279401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484325 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.009 local terms energy: -154.430518 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.095 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: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -583.468103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879519 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.291 local terms energy: -163.816623 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.847 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -533.998029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.998029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.056420 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -142.338 Base-Backbone interact. energy: 0.084 local terms energy: -148.940604 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -41.350 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: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -535.128563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.643741 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -141.763 Base-Backbone interact. energy: 0.069 local terms energy: -135.956916 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -509.537235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.537235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.625287 (E_RNA) where: Base-Base interactions energy: -369.574 where: short stacking energy: -136.232 Base-Backbone interact. energy: 0.008 local terms energy: -141.059126 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -39.420 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -489.108883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.108883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.509705 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.356 local terms energy: -125.590386 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 3.401 (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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -487.340712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.340712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.863384 (E_RNA) where: Base-Base interactions energy: -373.371 where: short stacking energy: -146.348 Base-Backbone interact. energy: 0.415 local terms energy: -115.907937 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -35.188 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: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -470.370352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.370352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.447840 (E_RNA) where: Base-Base interactions energy: -347.987 where: short stacking energy: -129.906 Base-Backbone interact. energy: -0.266 local terms energy: -124.195026 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -603.425292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.425292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751598 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.279 local terms energy: -170.885807 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.518 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -601.686843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.832304 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.002 local terms energy: -162.231074 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -575.632708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227921 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.012 local terms energy: -149.579716 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -594.970430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280447 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.001 local terms energy: -166.295370 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -546.892109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.892109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.338459 (E_RNA) where: Base-Base interactions energy: -403.112 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.756 local terms energy: -143.470840 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -38.395 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -513.514465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.514465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.115094 (E_RNA) where: Base-Base interactions energy: -370.665 where: short stacking energy: -138.616 Base-Backbone interact. energy: 0.467 local terms energy: -145.917312 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -517.114073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.114073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.290243 (E_RNA) where: Base-Base interactions energy: -381.260 where: short stacking energy: -144.828 Base-Backbone interact. energy: 0.800 local terms energy: -139.830653 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -40.617 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: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -489.683874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.683874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.804653 (E_RNA) where: Base-Base interactions energy: -355.351 where: short stacking energy: -136.205 Base-Backbone interact. energy: -0.739 local terms energy: -138.714171 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 5.121 (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: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -476.696345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.696345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.871784 (E_RNA) where: Base-Base interactions energy: -352.969 where: short stacking energy: -124.373 Base-Backbone interact. energy: 1.580 local terms energy: -127.482786 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 2.175 (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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -486.984617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.984617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.714089 (E_RNA) where: Base-Base interactions energy: -359.413 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.878 local terms energy: -130.422910 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.932 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: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -600.478605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.899725 (E_RNA) where: Base-Base interactions energy: -440.710 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.002 local terms energy: -160.398292 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -593.935264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978601 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.001 local terms energy: -160.872311 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -590.080992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.080992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.272323 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.001 local terms energy: -157.322249 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.156 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -580.742429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.742429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063235 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.041 local terms energy: -154.450537 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.262 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -538.496461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.496461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541479 (E_RNA) where: Base-Base interactions energy: -401.513 where: short stacking energy: -145.883 Base-Backbone interact. energy: 1.017 local terms energy: -139.045366 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -507.361665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.361665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.866047 (E_RNA) where: Base-Base interactions energy: -361.933 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.822 local terms energy: -147.110208 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -36.628 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -490.534878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.534878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.427729 (E_RNA) where: Base-Base interactions energy: -364.679 where: short stacking energy: -140.918 Base-Backbone interact. energy: 1.629 local terms energy: -132.378597 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -476.337180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.337180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.513031 (E_RNA) where: Base-Base interactions energy: -354.825 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.010 local terms energy: -124.678042 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -32.755 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -484.960547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.960547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.230160 (E_RNA) where: Base-Base interactions energy: -358.382 where: short stacking energy: -129.929 Base-Backbone interact. energy: -2.318 local terms energy: -126.529968 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -470.892675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.892675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.327998 (E_RNA) where: Base-Base interactions energy: -355.813 where: short stacking energy: -132.852 Base-Backbone interact. energy: 1.528 local terms energy: -120.043459 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -38.454 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -599.035019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.035019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360847 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.000 local terms energy: -168.016732 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.345 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -587.772096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113968 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.004 local terms energy: -159.634855 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -592.480468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.480468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.693071 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.629 local terms energy: -163.638359 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.733 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: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -574.503383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.755723 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.238 local terms energy: -151.548253 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -49.035 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -544.457044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.457044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.092313 (E_RNA) where: Base-Base interactions energy: -401.818 where: short stacking energy: -147.899 Base-Backbone interact. energy: 1.850 local terms energy: -145.124460 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -515.079017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.079017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.287033 (E_RNA) where: Base-Base interactions energy: -379.428 where: short stacking energy: -143.669 Base-Backbone interact. energy: 0.098 local terms energy: -137.956616 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -495.290215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.290215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.812228 (E_RNA) where: Base-Base interactions energy: -366.351 where: short stacking energy: -135.666 Base-Backbone interact. energy: -1.552 local terms energy: -129.908663 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -486.024035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.024035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.746196 (E_RNA) where: Base-Base interactions energy: -361.299 where: short stacking energy: -135.422 Base-Backbone interact. energy: 0.546 local terms energy: -131.992406 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 6.722 (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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -490.951778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.951778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.330671 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -131.225 Base-Backbone interact. energy: 2.301 local terms energy: -125.532419 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -487.330248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.330248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.765351 (E_RNA) where: Base-Base interactions energy: -359.365 where: short stacking energy: -133.564 Base-Backbone interact. energy: 0.722 local terms energy: -131.122257 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -602.338443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563973 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.000 local terms energy: -161.734217 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -592.871718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103370 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.001 local terms energy: -161.421547 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -50.454 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -582.678374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.678374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.862852 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.967447 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -580.901350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.901350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.099929 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.001 local terms energy: -156.264826 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -548.358321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.358321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269865 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -152.565 Base-Backbone interact. energy: -0.153 local terms energy: -140.155977 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -41.460 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: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -508.186832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.186832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.165978 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -145.650 Base-Backbone interact. energy: 6.167 local terms energy: -130.532919 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -35.195 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -504.726049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.726049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.556545 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.142 local terms energy: -128.761988 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -41.354 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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -492.625349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.625349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.225252 (E_RNA) where: Base-Base interactions energy: -380.717 where: short stacking energy: -142.582 Base-Backbone interact. energy: 1.154 local terms energy: -116.662771 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -468.012461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.012461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.678267 (E_RNA) where: Base-Base interactions energy: -338.518 where: short stacking energy: -118.954 Base-Backbone interact. energy: -0.449 local terms energy: -131.710913 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -481.480233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.480233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.044777 (E_RNA) where: Base-Base interactions energy: -367.582 where: short stacking energy: -139.033 Base-Backbone interact. energy: -0.952 local terms energy: -116.510976 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -604.175452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.175452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457895 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.001 local terms energy: -168.009936 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -592.389339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.389339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787680 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.001 local terms energy: -148.250556 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.030 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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -596.315599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.678237 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.290 local terms energy: -160.516103 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -50.517 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -592.778518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.778518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236260 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.001 local terms energy: -159.488505 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -47.840 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: 424 Temperature: 1.100000 Total energy: -541.192332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.192332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.230108 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.813 local terms energy: -141.919079 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -508.234628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.172481 (E_RNA) where: Base-Base interactions energy: -365.738 where: short stacking energy: -131.152 Base-Backbone interact. energy: 0.484 local terms energy: -143.918874 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -510.101301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.101301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.711745 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -132.913 Base-Backbone interact. energy: -0.671 local terms energy: -125.390418 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -35.220 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: 424 Temperature: 1.250000 Total energy: -480.325453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.325453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.609903 (E_RNA) where: Base-Base interactions energy: -366.833 where: short stacking energy: -133.139 Base-Backbone interact. energy: 8.835 local terms energy: -123.612374 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -491.706777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.706777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.003058 (E_RNA) where: Base-Base interactions energy: -358.694 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.567 local terms energy: -135.741818 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -493.415102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.415102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.055231 (E_RNA) where: Base-Base interactions energy: -366.181 where: short stacking energy: -137.743 Base-Backbone interact. energy: 1.626 local terms energy: -131.499966 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -604.140964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.257744 (E_RNA) where: Base-Base interactions energy: -443.145 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.001 local terms energy: -161.234165 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -594.956086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.956086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.365267 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.801 local terms energy: -164.236646 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -48.990 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -587.983964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220118 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.211 local terms energy: -162.824631 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -548.887081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.887081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.680808 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -143.163 Base-Backbone interact. energy: 2.832 local terms energy: -146.946987 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -564.297895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.855811 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.006 local terms energy: -147.120724 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -47.646 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -515.852838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.852838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525769 (E_RNA) where: Base-Base interactions energy: -388.872 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.458 local terms energy: -128.195555 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -513.911672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.911672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.505747 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -143.018 Base-Backbone interact. energy: 1.716 local terms energy: -137.177956 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 4.594 (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: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -517.153630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.153630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.954935 (E_RNA) where: Base-Base interactions energy: -382.237 where: short stacking energy: -143.534 Base-Backbone interact. energy: 2.769 local terms energy: -140.487594 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -484.264908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.264908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.212576 (E_RNA) where: Base-Base interactions energy: -358.927 where: short stacking energy: -129.979 Base-Backbone interact. energy: -0.242 local terms energy: -127.042947 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -503.732410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.363292 (E_RNA) where: Base-Base interactions energy: -366.399 where: short stacking energy: -132.177 Base-Backbone interact. energy: -1.706 local terms energy: -139.258039 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 3.631 (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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.989507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.989507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.279319 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.000 local terms energy: -170.431434 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -52.420 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.350866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.350866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.467193 (E_RNA) where: Base-Base interactions energy: -440.800 where: short stacking energy: -167.653 Base-Backbone interact. energy: 0.097 local terms energy: -160.388746 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -581.630011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.630011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690483 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.043 local terms energy: -160.638662 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -548.910680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.910680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.545508 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -147.290 Base-Backbone interact. energy: -1.067 local terms energy: -145.778036 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -573.193508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.193508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408899 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.304 local terms energy: -152.028145 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -527.886513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.886513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544808 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -141.396 Base-Backbone interact. energy: 0.719 local terms energy: -139.554932 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -38.244 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -505.558576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.558576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.079567 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -135.385 Base-Backbone interact. energy: 0.767 local terms energy: -130.482050 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 2.521 (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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -512.645876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.645876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.475136 (E_RNA) where: Base-Base interactions energy: -377.875 where: short stacking energy: -138.104 Base-Backbone interact. energy: 0.323 local terms energy: -136.922981 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -497.616719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.616719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.573387 (E_RNA) where: Base-Base interactions energy: -369.425 where: short stacking energy: -132.327 Base-Backbone interact. energy: 1.523 local terms energy: -130.671749 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -461.708421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.708421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.971130 (E_RNA) where: Base-Base interactions energy: -355.178 where: short stacking energy: -129.645 Base-Backbone interact. energy: 0.344 local terms energy: -108.719230 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -603.252989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553973 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.004 local terms energy: -168.000233 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -589.469491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.960528 (E_RNA) where: Base-Base interactions energy: -424.828 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.001 local terms energy: -165.131142 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.840 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -584.119124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.119124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167550 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -165.159 Base-Backbone interact. energy: 0.883 local terms energy: -161.517756 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -570.908592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.908592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.065234 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.006 local terms energy: -152.727256 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.140 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: 427 Temperature: 1.100000 Total energy: -540.688103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.688103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243598 (E_RNA) where: Base-Base interactions energy: -401.459 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.640 local terms energy: -139.145076 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -38.615 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -514.104404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.104404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.006721 (E_RNA) where: Base-Base interactions energy: -381.844 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.014 local terms energy: -134.148983 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -487.717823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.717823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.093047 (E_RNA) where: Base-Base interactions energy: -355.954 where: short stacking energy: -124.622 Base-Backbone interact. energy: 0.200 local terms energy: -135.338443 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -511.231691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.231691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.712046 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -136.165 Base-Backbone interact. energy: -2.066 local terms energy: -130.555446 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -490.994894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.994894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.318328 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.105 local terms energy: -128.476608 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -33.926 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: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -469.406347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.406347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.469858 (E_RNA) where: Base-Base interactions energy: -360.634 where: short stacking energy: -127.406 Base-Backbone interact. energy: -0.502 local terms energy: -113.528573 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -603.791325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.791325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.069758 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.001 local terms energy: -165.048769 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -600.155202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.155202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.500100 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.001 local terms energy: -161.369759 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -582.121080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.277644 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.001 local terms energy: -147.521104 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -585.966001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.966001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.062242 (E_RNA) where: Base-Base interactions energy: -424.652 where: short stacking energy: -162.121 Base-Backbone interact. energy: 0.587 local terms energy: -161.997137 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -48.758 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -532.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777569 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -141.409 Base-Backbone interact. energy: 2.783 local terms energy: -131.071783 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -532.284975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.603859 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.697 local terms energy: -132.962459 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -513.784363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.704673 (E_RNA) where: Base-Base interactions energy: -370.410 where: short stacking energy: -139.261 Base-Backbone interact. energy: -1.298 local terms energy: -144.997043 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -517.618583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.618583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.745965 (E_RNA) where: Base-Base interactions energy: -378.754 where: short stacking energy: -140.246 Base-Backbone interact. energy: 1.182 local terms energy: -142.173886 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -39.662 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -477.901174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.901174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.028219 (E_RNA) where: Base-Base interactions energy: -361.644 where: short stacking energy: -134.531 Base-Backbone interact. energy: 1.777 local terms energy: -120.161133 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -34.946 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -487.484895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.484895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.848774 (E_RNA) where: Base-Base interactions energy: -375.933 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.150 local terms energy: -115.765417 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -603.343625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.916143 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.122 local terms energy: -166.503029 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -591.354006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.354006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509370 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.044 local terms energy: -159.396775 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -587.466144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.466144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676114 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.009 local terms energy: -162.181431 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -580.200918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.200918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278732 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.001 local terms energy: -152.567283 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -534.691260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.691260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.528121 (E_RNA) where: Base-Base interactions energy: -382.750 where: short stacking energy: -143.694 Base-Backbone interact. energy: 0.259 local terms energy: -155.037188 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -516.897596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.003098 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -143.742 Base-Backbone interact. energy: 0.727 local terms energy: -135.626483 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -522.494838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.494838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.815912 (E_RNA) where: Base-Base interactions energy: -384.296 where: short stacking energy: -143.030 Base-Backbone interact. energy: 0.765 local terms energy: -141.285481 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -491.268436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.268436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.637620 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -129.139 Base-Backbone interact. energy: 2.764 local terms energy: -133.093543 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -502.508052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.508052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.385160 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.172 local terms energy: -123.319768 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -479.016419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.016419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.645389 (E_RNA) where: Base-Base interactions energy: -346.411 where: short stacking energy: -124.064 Base-Backbone interact. energy: -1.231 local terms energy: -133.003019 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -38.169 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: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -603.277965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.277965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.384949 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.221 local terms energy: -167.530578 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.878 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -598.534613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.748334 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.000 local terms energy: -163.016407 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.102 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: 430 Temperature: 1.000000 Total energy: -582.412720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.479574 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.001 local terms energy: -152.316052 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -585.594075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.594075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782503 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.005 local terms energy: -161.708304 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -537.331197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.331197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667652 (E_RNA) where: Base-Base interactions energy: -394.469 where: short stacking energy: -141.423 Base-Backbone interact. energy: 0.954 local terms energy: -146.152729 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -537.736642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.736642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.442646 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -147.226 Base-Backbone interact. energy: 1.600 local terms energy: -139.754072 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -40.491 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: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -532.373114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.373114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.992202 (E_RNA) where: Base-Base interactions energy: -400.796 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.235 local terms energy: -131.961355 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -493.496829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.587929 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -137.924 Base-Backbone interact. energy: -0.096 local terms energy: -124.058134 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -498.136908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.136908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.822336 (E_RNA) where: Base-Base interactions energy: -374.881 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.739 local terms energy: -124.202478 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -493.060794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.060794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.087256 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -131.204 Base-Backbone interact. energy: 1.265 local terms energy: -120.860951 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -42.697 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -602.280175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440030 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.041 local terms energy: -161.641955 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -592.021827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.021827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.789003 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -163.772 Base-Backbone interact. energy: 0.062 local terms energy: -158.430491 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -598.217652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.691709 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.003 local terms energy: -162.337495 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -49.666 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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -579.342213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632551 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.002 local terms energy: -150.942928 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -48.121 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: 431 Temperature: 1.100000 Total energy: -527.381056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.381056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.031941 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.012 local terms energy: -139.057802 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -545.673403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.673403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.193531 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -153.543 Base-Backbone interact. energy: 0.865 local terms energy: -131.944912 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -512.404353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.404353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.915883 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -138.220 Base-Backbone interact. energy: 0.121 local terms energy: -135.957453 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -508.775404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.840722 (E_RNA) where: Base-Base interactions energy: -374.374 where: short stacking energy: -136.333 Base-Backbone interact. energy: -1.445 local terms energy: -135.021411 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -477.121035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.121035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.984923 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -127.337 Base-Backbone interact. energy: -0.794 local terms energy: -124.486785 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -472.402117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.402117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.423256 (E_RNA) where: Base-Base interactions energy: -350.712 where: short stacking energy: -132.365 Base-Backbone interact. energy: -1.857 local terms energy: -126.853917 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -599.352876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.352876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554030 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.041 local terms energy: -166.828422 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -47.707 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: 432 Temperature: 0.950000 Total energy: -589.992027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.354598 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.123 local terms energy: -159.912595 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.560 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -594.921605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.921605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035760 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.192 local terms energy: -163.449824 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.507 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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -586.250874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664612 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.001 local terms energy: -159.916799 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -552.257839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.475693 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -149.565 Base-Backbone interact. energy: 2.738 local terms energy: -151.892493 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -520.724236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.724236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619116 (E_RNA) where: Base-Base interactions energy: -392.016 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.666 local terms energy: -130.937795 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 2.895 (S_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: 432 Temperature: 1.200000 Total energy: -521.985784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.985784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.793280 (E_RNA) where: Base-Base interactions energy: -381.655 where: short stacking energy: -138.501 Base-Backbone interact. energy: -0.446 local terms energy: -140.692368 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -37.655 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -504.590821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.590821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.779997 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.066 local terms energy: -133.563049 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -485.069845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.069845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.848147 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -124.290 Base-Backbone interact. energy: 1.366 local terms energy: -119.690588 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -479.326176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.326176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.583429 (E_RNA) where: Base-Base interactions energy: -363.394 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.439 local terms energy: -117.750855 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -599.559648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.559648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828752 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.001 local terms energy: -159.504422 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -49.748 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -588.040797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.040797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.319028 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.241 local terms energy: -154.708748 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -588.126164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.126164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.308945 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.001 local terms energy: -161.895960 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -554.130998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.130998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.430855 (E_RNA) where: Base-Base interactions energy: -402.306 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.833 local terms energy: -151.291238 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -573.229811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428144 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.001 local terms energy: -152.854078 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -508.542833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.542833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.896873 (E_RNA) where: Base-Base interactions energy: -370.123 where: short stacking energy: -132.326 Base-Backbone interact. energy: -0.190 local terms energy: -139.584192 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -39.267 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -508.998709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.998709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.087748 (E_RNA) where: Base-Base interactions energy: -384.151 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.574 local terms energy: -125.362452 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -500.463615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.463615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.438337 (E_RNA) where: Base-Base interactions energy: -370.423 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.963 local terms energy: -134.052509 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 4.975 (S_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: 433 Temperature: 1.300000 Total energy: -470.813169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.813169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.045827 (E_RNA) where: Base-Base interactions energy: -349.696 where: short stacking energy: -130.902 Base-Backbone interact. energy: -0.450 local terms energy: -127.900209 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 7.233 (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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -449.821690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.821690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.436301 (E_RNA) where: Base-Base interactions energy: -326.500 where: short stacking energy: -122.820 Base-Backbone interact. energy: -0.424 local terms energy: -127.511539 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -595.233990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.233990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.315583 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.291 local terms energy: -166.397001 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -592.258234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.258234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.771089 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.003 local terms energy: -163.322510 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -584.403258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.796816 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.010 local terms energy: -162.701595 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.394 (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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -543.023886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.023886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.236389 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.680 local terms energy: -133.288077 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -577.694817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.694817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094722 (E_RNA) where: Base-Base interactions energy: -413.608 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.001 local terms energy: -164.485793 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -506.024112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.024112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.172910 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.848 local terms energy: -134.702870 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -39.316 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: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -514.413488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.413488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.777350 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -139.377 Base-Backbone interact. energy: 2.221 local terms energy: -147.327095 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 5.364 (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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -487.108676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.110339 (E_RNA) where: Base-Base interactions energy: -364.299 where: short stacking energy: -134.592 Base-Backbone interact. energy: 0.710 local terms energy: -125.520424 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -36.804 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: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -479.025667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.025667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.377291 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -131.383 Base-Backbone interact. energy: -0.609 local terms energy: -123.657926 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -477.172038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.488128 (E_RNA) where: Base-Base interactions energy: -360.762 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.057 local terms energy: -124.668591 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -601.405045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.717774 (E_RNA) where: Base-Base interactions energy: -433.039 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.000 local terms energy: -168.678585 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -594.999308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126750 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.576 local terms energy: -164.019115 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -594.669077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.669077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.013633 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.002 local terms energy: -162.490719 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -578.598863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.598863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.214968 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.614 local terms energy: -151.928910 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -48.835 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -541.792188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.792188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.652205 (E_RNA) where: Base-Base interactions energy: -398.566 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.877 local terms energy: -143.209875 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -40.716 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: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -532.657085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.657085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899992 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.481 local terms energy: -138.436238 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -503.474021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.474021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.734931 (E_RNA) where: Base-Base interactions energy: -377.212 where: short stacking energy: -142.748 Base-Backbone interact. energy: 0.261 local terms energy: -130.783510 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -476.644943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.644943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.133625 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.938 local terms energy: -122.314605 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 5.489 (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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -487.666951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.155472 (E_RNA) where: Base-Base interactions energy: -362.164 where: short stacking energy: -125.549 Base-Backbone interact. energy: 0.327 local terms energy: -129.317835 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -494.422965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.422965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.004672 (E_RNA) where: Base-Base interactions energy: -373.873 where: short stacking energy: -140.639 Base-Backbone interact. energy: 1.093 local terms energy: -122.224381 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -600.987987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.987987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.762777 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.003 local terms energy: -170.003649 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.620 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: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -589.823076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.956286 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -158.227857 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -586.772634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.772634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160935 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.002 local terms energy: -161.734402 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -48.886 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -582.421748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.421748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803652 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.001 local terms energy: -168.110860 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -538.169998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.169998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.550826 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.385 local terms energy: -136.099423 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -532.205896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.205896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286643 (E_RNA) where: Base-Base interactions energy: -388.556 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.815 local terms energy: -143.915097 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -513.187920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.187920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.158058 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.942 local terms energy: -128.558612 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -488.765345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.765345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.687204 (E_RNA) where: Base-Base interactions energy: -362.587 where: short stacking energy: -128.483 Base-Backbone interact. energy: -0.505 local terms energy: -126.595487 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -503.429231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.429231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.910495 (E_RNA) where: Base-Base interactions energy: -368.285 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.169 local terms energy: -137.456525 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -463.937485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.937485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.874980 (E_RNA) where: Base-Base interactions energy: -355.692 where: short stacking energy: -134.389 Base-Backbone interact. energy: 2.989 local terms energy: -117.172086 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -600.593435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.593435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.958371 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.001 local terms energy: -158.557981 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -49.814 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -595.167891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644911 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.042 local terms energy: -166.187553 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -587.176727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.176727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.407929 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.015 local terms energy: -161.715404 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -579.047464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463671 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -158.403 Base-Backbone interact. energy: 0.059 local terms energy: -159.080004 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -537.987512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.987512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.121298 (E_RNA) where: Base-Base interactions energy: -394.093 where: short stacking energy: -147.196 Base-Backbone interact. energy: 2.452 local terms energy: -147.480465 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -532.680759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.680759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.704785 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -149.754 Base-Backbone interact. energy: 1.616 local terms energy: -138.816302 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -39.158 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: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -515.586817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.586817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.317281 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -135.850 Base-Backbone interact. energy: -1.326 local terms energy: -143.689814 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -525.168659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.168659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.661972 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.183 local terms energy: -135.814455 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -490.795475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.795475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.133923 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -129.884 Base-Backbone interact. energy: -0.173 local terms energy: -118.669662 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -478.870752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.870752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.430770 (E_RNA) where: Base-Base interactions energy: -372.353 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.454 local terms energy: -106.623463 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -34.237 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -593.077617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266353 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.004 local terms energy: -154.264175 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.950 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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -596.074181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.074181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.218237 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.004 local terms energy: -154.096935 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -590.644767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.644767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.699223 (E_RNA) where: Base-Base interactions energy: -428.530 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.005 local terms energy: -162.163800 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -563.486733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.486733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267992 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -154.499 Base-Backbone interact. energy: -1.208 local terms energy: -146.208697 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -551.852226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.852226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607991 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.112 local terms energy: -153.342197 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -524.233473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.233473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.920922 (E_RNA) where: Base-Base interactions energy: -384.601 where: short stacking energy: -141.558 Base-Backbone interact. energy: 0.251 local terms energy: -142.571072 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -41.326 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: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -511.868806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.515285 (E_RNA) where: Base-Base interactions energy: -379.083 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.716 local terms energy: -134.716168 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -495.743117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.743117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.488641 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.791 local terms energy: -123.744724 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -479.958089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.958089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.477276 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -125.508 Base-Backbone interact. energy: -0.318 local terms energy: -118.817293 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -451.241811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.241811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.612985 (E_RNA) where: Base-Base interactions energy: -337.372 where: short stacking energy: -116.288 Base-Backbone interact. energy: 5.843 local terms energy: -125.083738 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -591.094128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227582 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -165.081 Base-Backbone interact. energy: -1.023 local terms energy: -159.883584 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -591.898226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963247 (E_RNA) where: Base-Base interactions energy: -435.846 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.002 local terms energy: -156.566411 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -595.350890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474212 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.001 local terms energy: -165.498404 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.073 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -550.508779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.508779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.720434 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -144.810 Base-Backbone interact. energy: 0.515 local terms energy: -145.943795 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -557.143026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.575444 (E_RNA) where: Base-Base interactions energy: -402.864 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.002 local terms energy: -157.034642 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -527.664060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.664060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.800118 (E_RNA) where: Base-Base interactions energy: -390.902 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.582 local terms energy: -140.315174 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -37.122 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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -498.048360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.048360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.789134 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.693 local terms energy: -127.818361 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 2.741 (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: 439 Temperature: 1.250000 Total energy: -498.780170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.780170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.378967 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -134.471 Base-Backbone interact. energy: -0.562 local terms energy: -124.011911 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -472.918373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.918373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.240191 (E_RNA) where: Base-Base interactions energy: -347.237 where: short stacking energy: -128.438 Base-Backbone interact. energy: -1.238 local terms energy: -128.765160 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 4.322 (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: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -465.857040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.857040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.305632 (E_RNA) where: Base-Base interactions energy: -343.763 where: short stacking energy: -117.006 Base-Backbone interact. energy: 2.497 local terms energy: -130.331066 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -604.747275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.747275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.953987 (E_RNA) where: Base-Base interactions energy: -437.385 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.125 local terms energy: -167.741997 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -596.894280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.894280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165238 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.001 local terms energy: -165.405596 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -48.783 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -586.891518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.891518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.019113 (E_RNA) where: Base-Base interactions energy: -426.552 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.002 local terms energy: -160.464655 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -555.154167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.559009 (E_RNA) where: Base-Base interactions energy: -409.457 where: short stacking energy: -149.698 Base-Backbone interact. energy: 0.668 local terms energy: -146.769887 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -560.923049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.353832 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.014 local terms energy: -152.459514 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -538.725566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.725566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.123881 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.042 local terms energy: -149.729638 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -527.025715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.025715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.026086 (E_RNA) where: Base-Base interactions energy: -391.840 where: short stacking energy: -148.624 Base-Backbone interact. energy: 0.469 local terms energy: -136.655778 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -38.641 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: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -476.280397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.280397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.371933 (E_RNA) where: Base-Base interactions energy: -351.800 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.337 local terms energy: -131.235009 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -492.484260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.484260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.472512 (E_RNA) where: Base-Base interactions energy: -371.826 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.044 local terms energy: -122.602945 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -37.638 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -468.118828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.118828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.369286 (E_RNA) where: Base-Base interactions energy: -342.705 where: short stacking energy: -123.882 Base-Backbone interact. energy: -1.565 local terms energy: -128.098989 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.521545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705792 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.001 local terms energy: -164.908512 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -591.263670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.263670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504307 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.405 local terms energy: -160.108835 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.533 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -585.346660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.346660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.520230 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.000 local terms energy: -163.027187 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.080 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -560.933588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.933588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620213 (E_RNA) where: Base-Base interactions energy: -417.495 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.381 local terms energy: -145.877745 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -551.372714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.372714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.177453 (E_RNA) where: Base-Base interactions energy: -400.549 where: short stacking energy: -145.280 Base-Backbone interact. energy: 1.658 local terms energy: -153.286321 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -44.122 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: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -519.659333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.659333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394310 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.156 local terms energy: -145.076809 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -515.702724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.702724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.477354 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -140.362 Base-Backbone interact. energy: 1.888 local terms energy: -133.332552 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -38.502 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -509.853331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.294025 (E_RNA) where: Base-Base interactions energy: -368.246 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.280 local terms energy: -142.768614 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -453.177761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.177761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.909253 (E_RNA) where: Base-Base interactions energy: -327.010 where: short stacking energy: -113.527 Base-Backbone interact. energy: -1.990 local terms energy: -126.908678 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -32.885 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -482.518993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.518993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.676031 (E_RNA) where: Base-Base interactions energy: -366.381 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.449 local terms energy: -118.846181 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -30.633 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -604.632696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.632696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.709973 (E_RNA) where: Base-Base interactions energy: -445.550 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.001 local terms energy: -159.158856 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -597.097845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.097845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148682 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.013 local terms energy: -163.531065 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -573.105809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552079 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -158.546 Base-Backbone interact. energy: 0.084 local terms energy: -155.967549 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -579.869888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.124859 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.001 local terms energy: -162.431070 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.993 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: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -538.295056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.165508 (E_RNA) where: Base-Base interactions energy: -397.810 where: short stacking energy: -143.201 Base-Backbone interact. energy: -1.783 local terms energy: -141.572351 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -40.706 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -542.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.537554 (E_RNA) where: Base-Base interactions energy: -399.662 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.380 local terms energy: -142.496317 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -42.917 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -530.049459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.049459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.107574 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -144.415 Base-Backbone interact. energy: 1.235 local terms energy: -137.418907 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -39.880 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -479.239285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.239285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.126699 (E_RNA) where: Base-Base interactions energy: -351.845 where: short stacking energy: -138.017 Base-Backbone interact. energy: 1.365 local terms energy: -135.646382 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -481.336247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.336247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.437799 (E_RNA) where: Base-Base interactions energy: -357.285 where: short stacking energy: -131.040 Base-Backbone interact. energy: -0.810 local terms energy: -129.342603 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -478.012290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.012290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.121961 (E_RNA) where: Base-Base interactions energy: -355.976 where: short stacking energy: -133.015 Base-Backbone interact. energy: 1.009 local terms energy: -126.155034 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 3.110 (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: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -604.702264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.702264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094855 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.005 local terms energy: -166.129547 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -593.651966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795192 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.004 local terms energy: -165.291840 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -587.871387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084601 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.028 local terms energy: -164.852842 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -584.128431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.329979 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.053 local terms energy: -153.710744 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -537.975488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.975488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.696574 (E_RNA) where: Base-Base interactions energy: -392.467 where: short stacking energy: -143.715 Base-Backbone interact. energy: 1.050 local terms energy: -147.279150 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -532.714769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.714769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.039756 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.144 local terms energy: -141.880204 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -520.837378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.837378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.177873 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -152.387 Base-Backbone interact. energy: 7.698 local terms energy: -134.853243 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.367 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: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -511.405870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.405870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.288051 (E_RNA) where: Base-Base interactions energy: -391.056 where: short stacking energy: -139.168 Base-Backbone interact. energy: 0.485 local terms energy: -122.717009 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -38.090 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -497.099690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.099690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.264148 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.671 local terms energy: -124.600836 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -36.581 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -445.531803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.531803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.572692 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.509 local terms energy: -120.311939 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -33.122 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -605.330725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.330725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.795524 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.002 local terms energy: -168.021900 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -590.166917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.273318 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.003 local terms energy: -161.591475 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -47.646 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -580.441805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.441805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501887 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.001 local terms energy: -152.500079 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -578.530508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.530508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.696061 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.012 local terms energy: -156.527093 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -532.562261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.562261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.198873 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -148.693 Base-Backbone interact. energy: 2.456 local terms energy: -141.565345 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -534.796955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.796955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.730193 (E_RNA) where: Base-Base interactions energy: -396.011 where: short stacking energy: -143.421 Base-Backbone interact. energy: 0.354 local terms energy: -140.073032 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -521.657225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.657225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608518 (E_RNA) where: Base-Base interactions energy: -387.030 where: short stacking energy: -138.132 Base-Backbone interact. energy: 4.059 local terms energy: -139.637558 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -509.062377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.062377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.882928 (E_RNA) where: Base-Base interactions energy: -389.410 where: short stacking energy: -138.929 Base-Backbone interact. energy: 2.846 local terms energy: -123.318546 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -36.532 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -489.270530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.270530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.312170 (E_RNA) where: Base-Base interactions energy: -358.547 where: short stacking energy: -133.933 Base-Backbone interact. energy: 1.353 local terms energy: -135.631296 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -453.168964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.168964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.099890 (E_RNA) where: Base-Base interactions energy: -335.927 where: short stacking energy: -117.878 Base-Backbone interact. energy: 1.016 local terms energy: -122.188536 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -33.426 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -603.415459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.415459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548086 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.041 local terms energy: -167.389256 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -589.832898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008117 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.000 local terms energy: -154.139672 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -590.241881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266543 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.001 local terms energy: -158.851549 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -588.552061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805066 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.041 local terms energy: -159.544074 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -539.371586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.371586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608482 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.532 local terms energy: -148.797882 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -543.638919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.638919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.199249 (E_RNA) where: Base-Base interactions energy: -394.745 where: short stacking energy: -143.756 Base-Backbone interact. energy: -1.889 local terms energy: -147.564800 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -524.241620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.241620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.959891 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -137.538 Base-Backbone interact. energy: 0.113 local terms energy: -128.708816 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -39.666 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: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -497.549721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.549721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.083537 (E_RNA) where: Base-Base interactions energy: -370.831 where: short stacking energy: -137.550 Base-Backbone interact. energy: -0.186 local terms energy: -128.066364 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -39.972 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -498.210569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.210569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.000754 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -130.902 Base-Backbone interact. energy: -0.295 local terms energy: -129.391645 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.790 (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: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -456.747507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.747507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.326963 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.225 local terms energy: -119.054009 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 3.579 (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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -591.624796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.624796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720031 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.001 local terms energy: -153.685418 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -587.057917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.513596 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.301 local terms energy: -150.807750 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -587.698489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.032764 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.016 local terms energy: -157.350623 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -599.878710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142771 (E_RNA) where: Base-Base interactions energy: -444.778 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.000 local terms energy: -155.416877 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -534.281820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.281820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.566040 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.185 local terms energy: -147.258126 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -538.045609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.045609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.760587 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.088 local terms energy: -150.901917 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -515.675364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.675364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.329144 (E_RNA) where: Base-Base interactions energy: -384.985 where: short stacking energy: -134.660 Base-Backbone interact. energy: -0.110 local terms energy: -133.233561 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -515.306039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.306039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.483417 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -143.218 Base-Backbone interact. energy: 1.219 local terms energy: -140.556485 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -40.005 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -501.565762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.565762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.966662 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -138.575 Base-Backbone interact. energy: -0.498 local terms energy: -136.630251 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -43.349 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -468.707917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.707917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.227408 (E_RNA) where: Base-Base interactions energy: -353.992 where: short stacking energy: -131.012 Base-Backbone interact. energy: -0.163 local terms energy: -117.072241 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 2.519 (S_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: 447 Temperature: 0.900000 Total energy: -596.751474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.056955 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.005 local terms energy: -162.936173 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.211 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: 447 Temperature: 0.950000 Total energy: -588.652926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.652926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.685586 (E_RNA) where: Base-Base interactions energy: -443.535 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.001 local terms energy: -145.149809 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -580.975342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117969 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -159.792 Base-Backbone interact. energy: 0.134 local terms energy: -159.085331 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.019 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -588.555123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700035 (E_RNA) where: Base-Base interactions energy: -422.153 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.001 local terms energy: -166.546054 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -544.474295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.474295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.960057 (E_RNA) where: Base-Base interactions energy: -400.809 where: short stacking energy: -151.782 Base-Backbone interact. energy: -1.307 local terms energy: -142.844075 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -525.358155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.358155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.363889 (E_RNA) where: Base-Base interactions energy: -389.516 where: short stacking energy: -144.576 Base-Backbone interact. energy: -0.121 local terms energy: -138.726063 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -541.700883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.700883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.851412 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -151.267 Base-Backbone interact. energy: 1.012 local terms energy: -141.631330 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -520.328253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.328253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.444737 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.066 local terms energy: -132.040547 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -486.116228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.116228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.262250 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.526 local terms energy: -118.602904 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -468.992473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.992473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280966 (E_RNA) where: Base-Base interactions energy: -358.810 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.682 local terms energy: -110.789626 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -34.144 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -602.078964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.520084 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.216 local terms energy: -163.081867 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -50.171 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: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -593.790562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.982902 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.003 local terms energy: -157.383699 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -579.744804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.744804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.858072 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.001 local terms energy: -149.879430 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -583.972884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.972884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107584 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.042 local terms energy: -147.717790 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -542.711826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.711826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569949 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -151.064 Base-Backbone interact. energy: 2.741 local terms energy: -133.627853 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -38.306 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -527.251471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.962908 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -140.266 Base-Backbone interact. energy: -0.684 local terms energy: -148.395990 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -507.767298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.767298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.021086 (E_RNA) where: Base-Base interactions energy: -370.222 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.512 local terms energy: -138.287889 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -512.710470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.710470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.847927 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -140.932 Base-Backbone interact. energy: 0.764 local terms energy: -124.713053 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -483.893491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.893491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.295332 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.217 local terms energy: -131.550607 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -481.416348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.416348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.492584 (E_RNA) where: Base-Base interactions energy: -352.743 where: short stacking energy: -130.950 Base-Backbone interact. energy: -1.031 local terms energy: -131.718645 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -603.363746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.363746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.636003 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.017 local terms energy: -175.245398 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -586.901057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.558061 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.213 local terms energy: -157.785720 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -585.518090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806591 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.576 local terms energy: -155.766260 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -46.976 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -576.056448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.056448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160353 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.001 local terms energy: -151.264381 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -535.653578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.662095 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.838 local terms energy: -147.982272 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -518.997154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.997154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.642528 (E_RNA) where: Base-Base interactions energy: -384.600 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.464 local terms energy: -134.577812 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -516.386319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.386319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.345163 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.509 local terms energy: -131.205946 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -38.565 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: 449 Temperature: 1.250000 Total energy: -512.269337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.269337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.701125 (E_RNA) where: Base-Base interactions energy: -385.799 where: short stacking energy: -138.995 Base-Backbone interact. energy: 0.459 local terms energy: -127.361410 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -483.198390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.371052 (E_RNA) where: Base-Base interactions energy: -362.115 where: short stacking energy: -136.648 Base-Backbone interact. energy: 3.998 local terms energy: -127.253603 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -35.659 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: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -471.259297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.259297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.090849 (E_RNA) where: Base-Base interactions energy: -340.093 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.164 local terms energy: -134.833759 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -34.861 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: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -592.971612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.971612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.034910 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.225508 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -595.732457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.732457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.805980 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.001 local terms energy: -166.114087 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -586.262119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600373 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.042 local terms energy: -156.691860 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.324 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -581.374975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668282 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.001 local terms energy: -158.124022 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -512.401726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.401726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.156259 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -138.770 Base-Backbone interact. energy: 1.402 local terms energy: -139.649657 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 1.755 (S_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: 450 Temperature: 1.150000 Total energy: -518.057183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.057183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.803771 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -140.799 Base-Backbone interact. energy: 2.560 local terms energy: -130.306801 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -34.939 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: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -510.705398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.705398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.482839 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -139.785 Base-Backbone interact. energy: 4.789 local terms energy: -131.775954 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -509.571290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.539310 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.087 local terms energy: -134.037596 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.968 (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: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -494.068754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.068754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.373106 (E_RNA) where: Base-Base interactions energy: -373.005 where: short stacking energy: -142.793 Base-Backbone interact. energy: -1.088 local terms energy: -124.280180 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -440.835136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.835136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.044413 (E_RNA) where: Base-Base interactions energy: -336.082 where: short stacking energy: -121.424 Base-Backbone interact. energy: -0.235 local terms energy: -116.727290 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 12.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -612.487934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.487934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533383 (E_RNA) where: Base-Base interactions energy: -443.352 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.009 local terms energy: -169.172572 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -591.767129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.767129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955550 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.004 local terms energy: -160.878693 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -588.453913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.453913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084823 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.156 local terms energy: -161.719504 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.911 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: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -584.088663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207220 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.001 local terms energy: -157.993690 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -51.287 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: 451 Temperature: 1.100000 Total energy: -521.852124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.852124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.238622 (E_RNA) where: Base-Base interactions energy: -379.346 where: short stacking energy: -141.854 Base-Backbone interact. energy: 0.775 local terms energy: -145.667367 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -548.800802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.800802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342271 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -155.587 Base-Backbone interact. energy: 2.134 local terms energy: -137.291898 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -507.110279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.110279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.739235 (E_RNA) where: Base-Base interactions energy: -379.053 where: short stacking energy: -139.211 Base-Backbone interact. energy: -1.189 local terms energy: -129.497584 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -37.620 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -510.510747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.510747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074693 (E_RNA) where: Base-Base interactions energy: -401.342 where: short stacking energy: -147.215 Base-Backbone interact. energy: 4.691 local terms energy: -114.423614 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -471.463645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.463645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.530393 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -122.957 Base-Backbone interact. energy: 2.558 local terms energy: -133.317823 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -445.236600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.236600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.341759 (E_RNA) where: Base-Base interactions energy: -326.052 where: short stacking energy: -125.517 Base-Backbone interact. energy: 0.354 local terms energy: -129.643299 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -604.567836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.567836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737491 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.041 local terms energy: -163.732995 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.235 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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -596.085326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539780 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.006 local terms energy: -162.061462 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -590.494859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.839173 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.157 local terms energy: -158.658550 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -587.881316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.881316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177957 (E_RNA) where: Base-Base interactions energy: -432.160 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.001 local terms energy: -156.017565 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.389 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: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -537.838049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.838049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.078366 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -148.533 Base-Backbone interact. energy: 0.343 local terms energy: -140.842414 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -38.629 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -525.165730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.165730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.345572 (E_RNA) where: Base-Base interactions energy: -387.184 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.889 local terms energy: -139.272538 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -39.265 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -512.869153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.869153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.235893 (E_RNA) where: Base-Base interactions energy: -382.247 where: short stacking energy: -134.640 Base-Backbone interact. energy: 0.429 local terms energy: -132.417565 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -519.495666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.495666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.199805 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -143.199 Base-Backbone interact. energy: -1.901 local terms energy: -120.393907 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -487.080814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.080814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535916 (E_RNA) where: Base-Base interactions energy: -364.118 where: short stacking energy: -130.995 Base-Backbone interact. energy: -0.536 local terms energy: -123.881011 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -466.105223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.105223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.969193 (E_RNA) where: Base-Base interactions energy: -351.017 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.090 local terms energy: -119.862307 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 4.864 (S_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: 453 Temperature: 0.900000 Total energy: -610.245678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.245678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.550846 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.003 local terms energy: -166.893211 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -605.865233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.028970 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.000 local terms energy: -167.179107 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.637 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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -598.002439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.002439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303274 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.001 local terms energy: -159.387327 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -580.584174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.763201 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.003 local terms energy: -149.226211 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -546.934675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.934675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.755795 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.287 local terms energy: -148.612292 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -39.749 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: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -519.477190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.177051 (E_RNA) where: Base-Base interactions energy: -381.041 where: short stacking energy: -148.367 Base-Backbone interact. energy: 5.943 local terms energy: -146.078563 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -518.396269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.396269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.416531 (E_RNA) where: Base-Base interactions energy: -395.283 where: short stacking energy: -144.723 Base-Backbone interact. energy: -1.460 local terms energy: -122.673409 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -490.019056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.019056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.174440 (E_RNA) where: Base-Base interactions energy: -357.969 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.668 local terms energy: -132.537899 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -510.930583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.930583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444094 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.165 local terms energy: -131.032676 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -453.711412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.711412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.979980 (E_RNA) where: Base-Base interactions energy: -334.797 where: short stacking energy: -124.423 Base-Backbone interact. energy: -1.008 local terms energy: -123.174696 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -601.237327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394851 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.004 local terms energy: -164.518734 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -596.420791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.420791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.444662 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.125 local terms energy: -166.549166 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -52.571 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: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -581.201585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.201585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626110 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.255 local terms energy: -155.626854 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -50.306 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -586.682556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.682556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.008678 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.002 local terms energy: -166.435489 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -540.806450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.217082 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -151.271 Base-Backbone interact. energy: 0.124 local terms energy: -129.662516 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -39.517 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -521.974433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.974433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.218288 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -137.194 Base-Backbone interact. energy: 0.421 local terms energy: -144.277695 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 1.244 (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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -495.112930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.112930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.018880 (E_RNA) where: Base-Base interactions energy: -367.765 where: short stacking energy: -142.006 Base-Backbone interact. energy: 1.213 local terms energy: -133.466385 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 4.906 (S_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: 454 Temperature: 1.250000 Total energy: -505.305702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.305702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.427215 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -140.711 Base-Backbone interact. energy: -1.223 local terms energy: -140.152087 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -467.849629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.849629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.550676 (E_RNA) where: Base-Base interactions energy: -348.188 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.121 local terms energy: -122.241931 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -36.850 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: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -492.474937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.474937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.404043 (E_RNA) where: Base-Base interactions energy: -369.940 where: short stacking energy: -140.977 Base-Backbone interact. energy: 1.506 local terms energy: -127.365304 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -606.792877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.792877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.317097 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.026 local terms energy: -169.869650 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.463 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: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -599.536597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813796 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.289 local terms energy: -167.776360 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -584.899391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977219 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.000 local terms energy: -162.196682 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -589.971285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289307 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.005 local terms energy: -153.298158 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.876 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -545.050445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.682966 (E_RNA) where: Base-Base interactions energy: -404.940 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.890 local terms energy: -139.853112 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -525.434601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.434601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.519323 (E_RNA) where: Base-Base interactions energy: -384.578 where: short stacking energy: -136.333 Base-Backbone interact. energy: 0.619 local terms energy: -143.560475 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -516.116266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.116266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.499973 (E_RNA) where: Base-Base interactions energy: -388.395 where: short stacking energy: -139.370 Base-Backbone interact. energy: -0.461 local terms energy: -129.643195 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -499.392278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.392278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.958533 (E_RNA) where: Base-Base interactions energy: -387.499 where: short stacking energy: -138.059 Base-Backbone interact. energy: 4.716 local terms energy: -118.175352 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -486.575716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.575716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548623 (E_RNA) where: Base-Base interactions energy: -349.982 where: short stacking energy: -126.875 Base-Backbone interact. energy: 0.275 local terms energy: -140.842111 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 3.973 (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: 455 Temperature: 1.350000 Total energy: -471.225350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.225350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.691009 (E_RNA) where: Base-Base interactions energy: -354.032 where: short stacking energy: -131.834 Base-Backbone interact. energy: 1.438 local terms energy: -126.097406 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -607.743436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.743436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029260 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.001 local terms energy: -172.693155 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -598.152090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.152090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241823 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.008 local terms energy: -163.205267 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -591.684024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.025043 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.001 local terms energy: -155.343546 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -581.698211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.698211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.117993 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.008 local terms energy: -163.741087 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -51.966 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -545.863830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.863830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.606337 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -142.614 Base-Backbone interact. energy: -1.462 local terms energy: -141.706701 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -37.713 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -528.602515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.602515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.424681 (E_RNA) where: Base-Base interactions energy: -373.484 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.315 local terms energy: -155.625340 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -508.877107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.378390 (E_RNA) where: Base-Base interactions energy: -369.113 where: short stacking energy: -138.140 Base-Backbone interact. energy: -1.190 local terms energy: -141.075044 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -503.311025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.311025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754369 (E_RNA) where: Base-Base interactions energy: -374.183 where: short stacking energy: -133.764 Base-Backbone interact. energy: 0.441 local terms energy: -131.012494 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -491.844745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.622001 (E_RNA) where: Base-Base interactions energy: -356.708 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.075 local terms energy: -140.838594 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -457.810871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.810871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.622331 (E_RNA) where: Base-Base interactions energy: -338.409 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.280 local terms energy: -121.933607 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -598.621701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.911174 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.239 local terms energy: -158.004230 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -606.426334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.624061 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.000 local terms energy: -171.835966 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -578.356751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.356751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690821 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.004 local terms energy: -156.918533 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -542.803803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647310 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -134.235 Base-Backbone interact. energy: 3.768 local terms energy: -145.522830 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -577.665163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837896 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.102 local terms energy: -149.725485 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -514.123646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.123646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.307806 (E_RNA) where: Base-Base interactions energy: -382.831 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.959 local terms energy: -132.518322 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -37.154 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: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -529.800013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.800013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.439915 (E_RNA) where: Base-Base interactions energy: -385.673 where: short stacking energy: -144.496 Base-Backbone interact. energy: -1.473 local terms energy: -145.061145 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -463.188134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.188134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.826107 (E_RNA) where: Base-Base interactions energy: -355.464 where: short stacking energy: -125.457 Base-Backbone interact. energy: -0.192 local terms energy: -110.169852 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -474.169273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.520147 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -137.910 Base-Backbone interact. energy: 0.855 local terms energy: -109.340626 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -32.558 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: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -477.947968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.947968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.290042 (E_RNA) where: Base-Base interactions energy: -361.848 where: short stacking energy: -127.564 Base-Backbone interact. energy: 0.593 local terms energy: -118.034962 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -607.140941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.140941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.272745 (E_RNA) where: Base-Base interactions energy: -447.072 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.000 local terms energy: -160.890379 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -594.159586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218032 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.000 local terms energy: -155.068466 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -594.875864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.085633 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.000 local terms energy: -161.272060 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -549.636318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.636318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.244203 (E_RNA) where: Base-Base interactions energy: -399.888 where: short stacking energy: -146.462 Base-Backbone interact. energy: 0.980 local terms energy: -151.335772 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -568.329065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.329065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.416425 (E_RNA) where: Base-Base interactions energy: -416.751 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.044 local terms energy: -151.622061 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -516.282359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.282359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.267834 (E_RNA) where: Base-Base interactions energy: -387.105 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.677 local terms energy: -129.485773 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -39.633 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: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -531.351631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.351631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.172528 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -156.383 Base-Backbone interact. energy: 0.950 local terms energy: -143.594784 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -464.962185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.962185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.814542 (E_RNA) where: Base-Base interactions energy: -353.667 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.159 local terms energy: -112.988254 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. 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: -497.356344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.002658 (E_RNA) where: Base-Base interactions energy: -367.784 where: short stacking energy: -133.278 Base-Backbone interact. energy: 0.124 local terms energy: -133.342989 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -473.219299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.219299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.188305 (E_RNA) where: Base-Base interactions energy: -340.295 where: short stacking energy: -131.435 Base-Backbone interact. energy: 0.069 local terms energy: -134.962754 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -600.249848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.249848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356701 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.044 local terms energy: -163.691712 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -590.363455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.363455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.535384 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.157 local terms energy: -161.478802 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.464 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: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -582.591620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.591620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905874 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.004 local terms energy: -159.463776 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -572.942960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.104302 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.002 local terms energy: -141.624747 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -535.378030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.378030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.583243 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -135.094 Base-Backbone interact. energy: -2.424 local terms energy: -141.974602 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -537.686946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.686946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454946 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -145.790 Base-Backbone interact. energy: 0.265 local terms energy: -145.522464 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -42.260 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: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -504.886079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.886079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.570751 (E_RNA) where: Base-Base interactions energy: -385.560 where: short stacking energy: -136.009 Base-Backbone interact. energy: 2.043 local terms energy: -122.054051 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -494.131608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.131608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.757103 (E_RNA) where: Base-Base interactions energy: -376.047 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.431 local terms energy: -122.279675 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -35.606 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: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -493.963520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.963520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.639427 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -131.608 Base-Backbone interact. energy: -0.246 local terms energy: -129.656098 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -480.115756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.115756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.914864 (E_RNA) where: Base-Base interactions energy: -355.325 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.938 local terms energy: -126.652360 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -597.915990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259527 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.000 local terms energy: -162.779488 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -577.676784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.865243 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.005 local terms energy: -156.670878 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -584.946533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.946533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411296 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.007 local terms energy: -162.555810 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -576.863128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443516 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.001 local terms energy: -160.491991 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.318 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -521.371934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.371934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.830818 (E_RNA) where: Base-Base interactions energy: -395.883 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.715 local terms energy: -126.232858 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -528.864490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.864490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.192616 (E_RNA) where: Base-Base interactions energy: -384.973 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.975 local terms energy: -143.245056 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -497.662095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.662095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.156469 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.078 local terms energy: -122.264489 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -502.682527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.682527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.261323 (E_RNA) where: Base-Base interactions energy: -372.545 where: short stacking energy: -136.687 Base-Backbone interact. energy: 0.425 local terms energy: -132.141494 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -35.325 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: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -490.342960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.342960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.891248 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -131.465 Base-Backbone interact. energy: 0.143 local terms energy: -123.840923 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -488.121610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.121610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.331368 (E_RNA) where: Base-Base interactions energy: -358.791 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.710 local terms energy: -135.830841 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -600.058666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.504056 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.003 local terms energy: -173.005490 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -595.592787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728237 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.001 local terms energy: -163.402753 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -48.154 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -575.798667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.798667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.350757 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.012 local terms energy: -154.671052 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -48.320 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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -533.647235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.647235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.061144 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -148.551 Base-Backbone interact. energy: 1.067 local terms energy: -131.939816 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -574.785844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.785844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053463 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.001 local terms energy: -157.542721 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -524.225058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.225058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.249880 (E_RNA) where: Base-Base interactions energy: -389.031 where: short stacking energy: -144.090 Base-Backbone interact. energy: 2.252 local terms energy: -138.471037 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -516.806662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.806662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.557557 (E_RNA) where: Base-Base interactions energy: -382.884 where: short stacking energy: -140.470 Base-Backbone interact. energy: 0.883 local terms energy: -140.556229 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 5.751 (S_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: 461 Temperature: 1.250000 Total energy: -491.844545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.798922 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -127.716 Base-Backbone interact. energy: 0.332 local terms energy: -132.725997 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.342 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: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -502.703791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.703791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.662091 (E_RNA) where: Base-Base interactions energy: -384.041 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.831 local terms energy: -119.791021 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -496.859206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.859206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.764178 (E_RNA) where: Base-Base interactions energy: -363.209 where: short stacking energy: -131.311 Base-Backbone interact. energy: -0.536 local terms energy: -134.018672 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -605.210119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.210119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.220970 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.002 local terms energy: -165.076187 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -599.587173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.587173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753100 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.001 local terms energy: -159.368009 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.710 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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -564.184970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.419541 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.453 local terms energy: -146.647330 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -575.321412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.321412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.716745 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.009 local terms energy: -148.863357 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -575.618561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726046 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.002 local terms energy: -155.308113 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -522.458498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.458498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.735860 (E_RNA) where: Base-Base interactions energy: -387.547 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.630 local terms energy: -135.559279 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -517.235492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.235492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.466425 (E_RNA) where: Base-Base interactions energy: -383.622 where: short stacking energy: -140.716 Base-Backbone interact. energy: -1.676 local terms energy: -133.168247 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -519.232346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.232346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.298671 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -143.453 Base-Backbone interact. energy: 0.746 local terms energy: -123.427212 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -37.604 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -502.129884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.129884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.772143 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -143.215 Base-Backbone interact. energy: 1.978 local terms energy: -131.106471 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -473.271361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.271361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.507047 (E_RNA) where: Base-Base interactions energy: -358.466 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.375 local terms energy: -117.665821 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -597.276089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.276089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.276089 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.576 local terms energy: -164.414529 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -598.864128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976754 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.575 local terms energy: -162.746947 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -52.234 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: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -551.363032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.363032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.101837 (E_RNA) where: Base-Base interactions energy: -400.157 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.992 local terms energy: -151.952727 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.739 (S_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: 463 Temperature: 1.050000 Total energy: -585.571876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.571876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842162 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.056 local terms energy: -161.951474 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -566.573669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.573669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042490 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.003 local terms energy: -152.390029 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -48.038 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: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -513.329527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.329527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.812009 (E_RNA) where: Base-Base interactions energy: -379.240 where: short stacking energy: -138.945 Base-Backbone interact. energy: -1.585 local terms energy: -132.986688 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -37.386 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: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -509.697084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.697084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.141813 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.171 local terms energy: -124.592081 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -500.527193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.527193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.983564 (E_RNA) where: Base-Base interactions energy: -374.795 where: short stacking energy: -143.797 Base-Backbone interact. energy: -1.445 local terms energy: -129.743648 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -506.234400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.234400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293271 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -139.080 Base-Backbone interact. energy: -0.241 local terms energy: -121.477521 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -37.340 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: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -479.995301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.995301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.180054 (E_RNA) where: Base-Base interactions energy: -367.293 where: short stacking energy: -138.007 Base-Backbone interact. energy: 2.471 local terms energy: -117.358438 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -38.854 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -598.359815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506423 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.010 local terms energy: -162.643951 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -51.324 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -594.678939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.678939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360591 (E_RNA) where: Base-Base interactions energy: -431.694 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.001 local terms energy: -163.665214 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -50.779 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: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -581.961220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139765 (E_RNA) where: Base-Base interactions energy: -418.175 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.211 local terms energy: -163.753241 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -49.448 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: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -546.180193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.544135 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -148.408 Base-Backbone interact. energy: 1.484 local terms energy: -135.520714 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -39.554 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: 464 Temperature: 1.100000 Total energy: -564.253620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.253620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.516832 (E_RNA) where: Base-Base interactions energy: -410.603 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.062 local terms energy: -153.851909 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -529.531058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.531058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.315650 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -142.316 Base-Backbone interact. energy: -1.428 local terms energy: -135.584196 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -502.727097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.727097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.507222 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -130.224 Base-Backbone interact. energy: 1.191 local terms energy: -132.533357 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -35.669 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -510.670441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.670441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.684842 (E_RNA) where: Base-Base interactions energy: -381.369 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.668 local terms energy: -129.647729 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -36.523 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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -496.497702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.497702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.302278 (E_RNA) where: Base-Base interactions energy: -376.140 where: short stacking energy: -133.470 Base-Backbone interact. energy: 0.719 local terms energy: -122.881449 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 1.805 (S_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: 464 Temperature: 1.350000 Total energy: -485.660912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.660912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.216818 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.949 local terms energy: -117.255047 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -35.709 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -610.030209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.030209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.061369 (E_RNA) where: Base-Base interactions energy: -443.232 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.008 local terms energy: -166.820886 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -593.843205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939127 (E_RNA) where: Base-Base interactions energy: -428.686 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.413 local terms energy: -164.840411 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -586.705707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.951707 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.005 local terms energy: -158.941319 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -49.777 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -574.850157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.121128 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.054 local terms energy: -151.933700 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -540.029077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.878037 (E_RNA) where: Base-Base interactions energy: -398.875 where: short stacking energy: -142.917 Base-Backbone interact. energy: 0.222 local terms energy: -142.770022 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -514.799197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.799197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.776255 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -137.153 Base-Backbone interact. energy: 1.357 local terms energy: -134.537968 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -503.056005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.056005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.724989 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -139.246 Base-Backbone interact. energy: 2.317 local terms energy: -121.899134 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -491.055047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.055047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.409851 (E_RNA) where: Base-Base interactions energy: -360.482 where: short stacking energy: -125.043 Base-Backbone interact. energy: -0.781 local terms energy: -131.256496 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -495.257915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.257915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.577105 (E_RNA) where: Base-Base interactions energy: -381.817 where: short stacking energy: -138.429 Base-Backbone interact. energy: 0.034 local terms energy: -113.794773 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -35.909 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -501.280958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.280958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.441999 (E_RNA) where: Base-Base interactions energy: -380.711 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.100 local terms energy: -123.630697 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 3.161 (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: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -603.664159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.664159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738500 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.052 local terms energy: -162.139689 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.415 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: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -581.397424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.397424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450008 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.213 local terms energy: -155.597072 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -583.407879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673355 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.016 local terms energy: -152.171853 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -47.285 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: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -584.020980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.020980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.291594 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.001 local terms energy: -156.692109 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -544.372349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.372349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.510164 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -143.759 Base-Backbone interact. energy: 0.183 local terms energy: -146.249951 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -519.656363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.656363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.190626 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -144.229 Base-Backbone interact. energy: -1.389 local terms energy: -123.148294 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -40.968 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -505.419684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.419684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.556747 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.321 local terms energy: -130.332158 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -509.809478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.809478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.964220 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -137.962 Base-Backbone interact. energy: 1.455 local terms energy: -118.810096 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -484.412870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.412870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.976075 (E_RNA) where: Base-Base interactions energy: -363.852 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.244 local terms energy: -120.880714 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -471.770395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.770395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.953997 (E_RNA) where: Base-Base interactions energy: -357.965 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.032 local terms energy: -115.957510 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -39.118 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: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -595.961256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.961256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237977 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.240 local terms energy: -154.003268 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -47.895 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: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -586.553915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.553915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856364 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.123 local terms energy: -157.069759 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -585.302436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655899 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.003 local terms energy: -164.406695 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -571.354105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615215 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.000 local terms energy: -152.716325 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -528.734901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.093590 (E_RNA) where: Base-Base interactions energy: -398.031 where: short stacking energy: -146.491 Base-Backbone interact. energy: 3.512 local terms energy: -134.901700 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -514.549462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.549462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.937361 (E_RNA) where: Base-Base interactions energy: -381.339 where: short stacking energy: -137.487 Base-Backbone interact. energy: 0.999 local terms energy: -137.023871 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -520.119557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.119557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.765938 (E_RNA) where: Base-Base interactions energy: -383.831 where: short stacking energy: -138.380 Base-Backbone interact. energy: 1.163 local terms energy: -138.098458 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -501.201532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.201532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.277698 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -136.832 Base-Backbone interact. energy: 0.617 local terms energy: -128.619477 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -485.379710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.379710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.845000 (E_RNA) where: Base-Base interactions energy: -367.866 where: short stacking energy: -140.407 Base-Backbone interact. energy: 0.696 local terms energy: -121.674960 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -474.660622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.660622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.855316 (E_RNA) where: Base-Base interactions energy: -370.107 where: short stacking energy: -136.941 Base-Backbone interact. energy: 1.083 local terms energy: -106.831259 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -33.978 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -602.436775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.436775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526230 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.002 local terms energy: -162.451293 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.846 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -592.753391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933147 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.000 local terms energy: -158.685764 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.843 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -597.996165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.413696 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.041 local terms energy: -164.856894 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -50.648 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -565.611512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786305 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.005 local terms energy: -137.416086 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -541.982982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589391 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -144.695 Base-Backbone interact. energy: 0.212 local terms energy: -135.112538 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -518.775354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.775354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.896268 (E_RNA) where: Base-Base interactions energy: -387.377 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.730 local terms energy: -132.789330 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -512.528527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.528527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.386126 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -138.949 Base-Backbone interact. energy: 1.658 local terms energy: -134.913350 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -36.561 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: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -520.523197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.523197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.249973 (E_RNA) where: Base-Base interactions energy: -387.681 where: short stacking energy: -138.052 Base-Backbone interact. energy: -0.588 local terms energy: -133.981446 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -40.932 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: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -505.848291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.848291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.458447 (E_RNA) where: Base-Base interactions energy: -371.582 where: short stacking energy: -134.489 Base-Backbone interact. energy: 1.207 local terms energy: -137.083805 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -40.933 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: 468 Temperature: 1.350000 Total energy: -496.694683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.694683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.021413 (E_RNA) where: Base-Base interactions energy: -375.344 where: short stacking energy: -143.592 Base-Backbone interact. energy: 0.358 local terms energy: -124.035160 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 2.327 (S_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: 469 Temperature: 0.900000 Total energy: -597.185096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.185096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.595777 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.279 local terms energy: -166.775199 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -589.559430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.559430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787327 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.001 local terms energy: -156.604243 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -589.765087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.765087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901608 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.001 local terms energy: -162.339160 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -564.436844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953503 (E_RNA) where: Base-Base interactions energy: -404.312 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.006 local terms energy: -160.634966 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.614 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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -544.231936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.231936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.695662 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -147.389 Base-Backbone interact. energy: 5.118 local terms energy: -146.647473 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -510.804437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.804437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.715737 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -145.794 Base-Backbone interact. energy: -1.225 local terms energy: -122.602270 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -503.231897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.231897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.924163 (E_RNA) where: Base-Base interactions energy: -376.749 where: short stacking energy: -138.566 Base-Backbone interact. energy: 3.535 local terms energy: -134.709913 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -498.438135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.438135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.781618 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -135.597 Base-Backbone interact. energy: -1.263 local terms energy: -135.466400 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -514.770617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.770617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.495324 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -141.485 Base-Backbone interact. energy: -1.706 local terms energy: -121.513065 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -40.888 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: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -475.792572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.792572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.798897 (E_RNA) where: Base-Base interactions energy: -365.461 where: short stacking energy: -128.980 Base-Backbone interact. energy: -1.122 local terms energy: -111.216040 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -35.443 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: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -598.337972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692529 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.345 local terms energy: -166.702690 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.913 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -588.207947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398988 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.471 local terms energy: -157.450038 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -51.173 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: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -579.626628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.858018 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.122 local terms energy: -160.791555 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -584.691253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723686 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.001 local terms energy: -164.851239 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -529.791207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.495305 (E_RNA) where: Base-Base interactions energy: -392.716 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.036 local terms energy: -139.742855 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 2.704 (S_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: 470 Temperature: 1.150000 Total energy: -522.306144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.306144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883564 (E_RNA) where: Base-Base interactions energy: -397.163 where: short stacking energy: -147.141 Base-Backbone interact. energy: 3.065 local terms energy: -130.785813 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -38.878 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -515.897350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.897350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865202 (E_RNA) where: Base-Base interactions energy: -378.543 where: short stacking energy: -133.300 Base-Backbone interact. energy: 2.511 local terms energy: -140.832977 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -497.924573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.924573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.070155 (E_RNA) where: Base-Base interactions energy: -372.879 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.145 local terms energy: -129.742938 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -495.300097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.300097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.630443 (E_RNA) where: Base-Base interactions energy: -371.107 where: short stacking energy: -130.363 Base-Backbone interact. energy: 1.863 local terms energy: -126.386216 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -483.787280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.787280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.621727 (E_RNA) where: Base-Base interactions energy: -364.279 where: short stacking energy: -131.672 Base-Backbone interact. energy: 0.990 local terms energy: -128.332532 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -596.989809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.989809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.109587 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.001 local terms energy: -166.008488 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -598.586786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868097 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.010 local terms energy: -164.709777 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -587.972335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.972335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434150 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.211 local terms energy: -150.257662 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -559.674196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.674196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.275566 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.424 local terms energy: -142.427257 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -576.540441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.845710 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.001 local terms energy: -153.745525 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -537.417514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.417514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.128182 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -145.491 Base-Backbone interact. energy: 1.297 local terms energy: -147.504565 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -43.508 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: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -539.963713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.963713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.088243 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -144.900 Base-Backbone interact. energy: -1.025 local terms energy: -147.082754 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -497.632988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.632988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663475 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -133.729 Base-Backbone interact. energy: -0.816 local terms energy: -132.353043 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -479.905771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.905771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.029159 (E_RNA) where: Base-Base interactions energy: -368.587 where: short stacking energy: -134.292 Base-Backbone interact. energy: -0.184 local terms energy: -118.991803 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -497.039785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.039785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.664631 (E_RNA) where: Base-Base interactions energy: -382.291 where: short stacking energy: -142.470 Base-Backbone interact. energy: 1.213 local terms energy: -118.586740 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -39.125 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -611.979824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.979824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104783 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.123 local terms energy: -176.179830 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -584.834536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.834536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059072 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.038 local terms energy: -164.778280 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -588.352256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816249 (E_RNA) where: Base-Base interactions energy: -427.715 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.240 local terms energy: -160.860606 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -550.166760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.166760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.557028 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -151.133 Base-Backbone interact. energy: 1.189 local terms energy: -142.861496 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -535.896773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.896773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.539974 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -143.934 Base-Backbone interact. energy: 0.922 local terms energy: -137.689157 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -563.075271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506799 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.041 local terms energy: -158.239332 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -512.761222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.761222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.560687 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -139.314 Base-Backbone interact. energy: 0.877 local terms energy: -133.795876 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -41.733 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -540.297495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.608407 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -150.046 Base-Backbone interact. energy: 1.316 local terms energy: -140.146556 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -509.710087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.710087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.002108 (E_RNA) where: Base-Base interactions energy: -378.545 where: short stacking energy: -138.949 Base-Backbone interact. energy: 1.021 local terms energy: -134.967136 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 2.292 (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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -486.909750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.909750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.423906 (E_RNA) where: Base-Base interactions energy: -361.571 where: short stacking energy: -140.575 Base-Backbone interact. energy: -1.632 local terms energy: -127.220779 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -36.983 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: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -603.272150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.272150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.562016 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.002 local terms energy: -164.678972 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.137 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -597.142066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.142066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.411044 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.001 local terms energy: -162.945518 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.594 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: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -592.478281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.666683 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.001 local terms energy: -162.923691 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -551.210610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.210610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.014712 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -144.597 Base-Backbone interact. energy: 0.194 local terms energy: -142.007475 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -40.911 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: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -537.346249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.346249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.028165 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.585 local terms energy: -123.262731 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -568.912506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.912506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.012384 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.007 local terms energy: -146.782086 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -522.065447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.065447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.834056 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -144.601 Base-Backbone interact. energy: 0.136 local terms energy: -132.427665 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -38.067 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -519.565424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.565424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.842782 (E_RNA) where: Base-Base interactions energy: -381.256 where: short stacking energy: -134.600 Base-Backbone interact. energy: 0.267 local terms energy: -139.852879 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -510.553319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.553319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.788669 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -146.513 Base-Backbone interact. energy: -1.324 local terms energy: -127.236691 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -36.810 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: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -488.628757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.628757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.347850 (E_RNA) where: Base-Base interactions energy: -367.447 where: short stacking energy: -140.022 Base-Backbone interact. energy: -1.226 local terms energy: -122.675111 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -603.909682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.103016 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.002 local terms energy: -165.659132 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.517 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: 474 Temperature: 0.950000 Total energy: -596.445114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.445114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.642984 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.002 local terms energy: -164.532203 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -581.785321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240636 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.003 local terms energy: -154.119723 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -47.299 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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -552.860152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319900 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.190 local terms energy: -139.613667 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -567.929897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114760 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.053 local terms energy: -148.969374 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -533.874689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.874689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.049434 (E_RNA) where: Base-Base interactions energy: -398.657 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.106 local terms energy: -136.156568 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -533.080697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.080697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.522187 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -147.730 Base-Backbone interact. energy: -1.163 local terms energy: -134.526462 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -494.482331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.482331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694977 (E_RNA) where: Base-Base interactions energy: -367.234 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.279 local terms energy: -130.182344 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -503.252730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.252730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.395303 (E_RNA) where: Base-Base interactions energy: -372.925 where: short stacking energy: -143.026 Base-Backbone interact. energy: 3.303 local terms energy: -135.189997 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -463.500536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.500536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.751908 (E_RNA) where: Base-Base interactions energy: -345.546 where: short stacking energy: -136.107 Base-Backbone interact. energy: 1.606 local terms energy: -127.812055 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -35.822 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -606.073843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.073843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381085 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.000 local terms energy: -168.555294 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -51.838 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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -597.864918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.864918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.138792 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -162.382273 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.300 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: 475 Temperature: 1.000000 Total energy: -589.123505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.645063 (E_RNA) where: Base-Base interactions energy: -426.906 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.000 local terms energy: -162.738588 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.033 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: 475 Temperature: 1.050000 Total energy: -570.399899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.602478 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.240 local terms energy: -146.547293 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -538.440192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.440192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919235 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.585 local terms energy: -147.090318 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -543.327450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.584369 (E_RNA) where: Base-Base interactions energy: -400.904 where: short stacking energy: -149.031 Base-Backbone interact. energy: 1.453 local terms energy: -145.133066 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -511.369853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.369853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.773025 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -142.953 Base-Backbone interact. energy: -0.716 local terms energy: -126.256992 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -514.616116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.616116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.603222 (E_RNA) where: Base-Base interactions energy: -394.669 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.058 local terms energy: -122.220776 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -502.691312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.691312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.675410 (E_RNA) where: Base-Base interactions energy: -385.251 where: short stacking energy: -136.863 Base-Backbone interact. energy: 0.546 local terms energy: -120.970308 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 2.984 (S_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: 475 Temperature: 1.350000 Total energy: -480.450633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.450633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.139715 (E_RNA) where: Base-Base interactions energy: -360.967 where: short stacking energy: -135.523 Base-Backbone interact. energy: -0.262 local terms energy: -120.910547 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -37.470 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: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -608.312340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843855 (E_RNA) where: Base-Base interactions energy: -442.370 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.001 local terms energy: -166.967090 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -595.278399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.278399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523547 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.001 local terms energy: -157.158689 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -51.813 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: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -587.572221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.876546 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.239 local terms energy: -156.375583 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -579.439908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.439908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508045 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.000 local terms energy: -151.293971 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -539.344354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.344354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.078710 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -142.341 Base-Backbone interact. energy: 0.134 local terms energy: -136.641421 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -40.601 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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -523.284469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.284469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.178992 (E_RNA) where: Base-Base interactions energy: -389.031 where: short stacking energy: -141.849 Base-Backbone interact. energy: 0.052 local terms energy: -136.200487 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 1.895 (S_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: 476 Temperature: 1.200000 Total energy: -523.481694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.847252 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -134.639 Base-Backbone interact. energy: -1.133 local terms energy: -136.019953 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -514.978582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.550826 (E_RNA) where: Base-Base interactions energy: -380.766 where: short stacking energy: -141.437 Base-Backbone interact. energy: -0.105 local terms energy: -137.098886 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -476.913115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.913115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.826112 (E_RNA) where: Base-Base interactions energy: -362.782 where: short stacking energy: -136.726 Base-Backbone interact. energy: 1.228 local terms energy: -117.272313 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 1.913 (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: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -491.147915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.147915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.089939 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -138.353 Base-Backbone interact. energy: 1.826 local terms energy: -121.518557 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -38.749 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: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -606.567458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.620965 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.001 local terms energy: -177.657281 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -590.550249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779229 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.010 local terms energy: -152.182271 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -588.130859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.130859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413575 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.001 local terms energy: -158.968857 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -542.146480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.146480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571625 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.437 local terms energy: -148.820003 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -41.378 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -573.084050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.084050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.469104 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.124 local terms energy: -153.678968 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.281 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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -536.427874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.722960 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -143.646 Base-Backbone interact. energy: 0.667 local terms energy: -134.192774 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -39.330 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: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -518.527968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.527968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.455775 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -145.343 Base-Backbone interact. energy: -1.446 local terms energy: -135.872149 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 1.928 (S_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: 477 Temperature: 1.250000 Total energy: -519.900014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.869330 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -147.621 Base-Backbone interact. energy: 0.454 local terms energy: -135.675983 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -489.750902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.750902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.400675 (E_RNA) where: Base-Base interactions energy: -364.812 where: short stacking energy: -134.791 Base-Backbone interact. energy: -0.722 local terms energy: -126.867565 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -493.459581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.324681 (E_RNA) where: Base-Base interactions energy: -367.420 where: short stacking energy: -129.197 Base-Backbone interact. energy: 4.590 local terms energy: -131.494691 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -599.366723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.366723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993461 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.527 local terms energy: -162.581468 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -596.956010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.956010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.980009 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.001 local terms energy: -159.865992 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.953 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: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -578.049958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.049958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.349969 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.046 local terms energy: -149.139672 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -544.895504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.220255 (E_RNA) where: Base-Base interactions energy: -407.949 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.380 local terms energy: -136.891651 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -42.462 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -581.714904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.714904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.671801 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.013 local terms energy: -162.300255 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.061 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -532.854536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.854536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.963125 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -143.970 Base-Backbone interact. energy: 1.333 local terms energy: -131.271925 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -517.382424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.382424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191387 (E_RNA) where: Base-Base interactions energy: -379.796 where: short stacking energy: -137.072 Base-Backbone interact. energy: 0.024 local terms energy: -139.857725 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -518.168573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.168573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.684243 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -142.316 Base-Backbone interact. energy: 2.013 local terms energy: -137.444769 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -499.295265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.206160 (E_RNA) where: Base-Base interactions energy: -376.420 where: short stacking energy: -132.927 Base-Backbone interact. energy: 3.094 local terms energy: -127.879829 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 1.911 (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: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -507.895369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.895369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.962433 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -139.919 Base-Backbone interact. energy: 1.529 local terms energy: -137.064282 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -604.808262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.808262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.946151 (E_RNA) where: Base-Base interactions energy: -445.414 where: short stacking energy: -175.314 Base-Backbone interact. energy: -0.001 local terms energy: -160.010777 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -592.456454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.456454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.578195 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.041 local terms energy: -163.193428 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -590.144446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279205 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -152.944130 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -584.356109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418047 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.003 local terms energy: -158.465759 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -536.058279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.058279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.373160 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.113 local terms energy: -139.153012 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -40.620 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -534.784256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.674758 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -146.717 Base-Backbone interact. energy: -0.376 local terms energy: -137.907428 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -514.113096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.113096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.628157 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -144.147 Base-Backbone interact. energy: -1.124 local terms energy: -132.752351 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -497.012564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.012564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.683619 (E_RNA) where: Base-Base interactions energy: -364.527 where: short stacking energy: -128.802 Base-Backbone interact. energy: 2.084 local terms energy: -135.240858 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -489.987828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.987828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.897724 (E_RNA) where: Base-Base interactions energy: -374.335 where: short stacking energy: -133.487 Base-Backbone interact. energy: 2.618 local terms energy: -121.181394 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -34.322 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: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -496.455743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.455743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.898294 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -134.744 Base-Backbone interact. energy: 5.389 local terms energy: -125.293890 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -593.795731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.795731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.942657 (E_RNA) where: Base-Base interactions energy: -436.446 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.004 local terms energy: -157.492741 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -47.727 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: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -599.407995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.407995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714348 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.281 local terms energy: -169.800049 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -49.252 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: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -591.988874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.988874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.254143 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.006 local terms energy: -162.912423 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.376 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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -584.770979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097917 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.042 local terms energy: -156.103999 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -531.122466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.122466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.225918 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -144.026 Base-Backbone interact. energy: -1.155 local terms energy: -133.011691 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -525.728599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.728599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.826564 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -145.971 Base-Backbone interact. energy: 1.772 local terms energy: -145.142565 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -494.253170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.253170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.527992 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.784 local terms energy: -132.871192 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -514.241084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.241084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.304332 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -140.518 Base-Backbone interact. energy: 0.897 local terms energy: -136.313727 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -487.471846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.471846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.822339 (E_RNA) where: Base-Base interactions energy: -364.088 where: short stacking energy: -137.097 Base-Backbone interact. energy: 1.031 local terms energy: -127.765739 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -469.874059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.874059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.172188 (E_RNA) where: Base-Base interactions energy: -356.072 where: short stacking energy: -132.153 Base-Backbone interact. energy: 1.521 local terms energy: -118.620641 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -601.720396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.720396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.031385 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.001 local terms energy: -160.527411 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -591.024110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338180 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.003 local terms energy: -164.400089 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.916 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: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -586.324765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.324765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618106 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.002 local terms energy: -166.305649 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -542.670528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.670528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.098102 (E_RNA) where: Base-Base interactions energy: -404.019 where: short stacking energy: -145.655 Base-Backbone interact. energy: 0.048 local terms energy: -139.127189 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -40.496 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -576.960918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.033365 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.043 local terms energy: -153.284562 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -545.499029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.885304 (E_RNA) where: Base-Base interactions energy: -403.645 where: short stacking energy: -149.466 Base-Backbone interact. energy: 0.555 local terms energy: -142.795420 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -530.840060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.840060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.143123 (E_RNA) where: Base-Base interactions energy: -389.255 where: short stacking energy: -144.295 Base-Backbone interact. energy: 0.291 local terms energy: -143.179907 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -42.782 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: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -502.301845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.301845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.104627 (E_RNA) where: Base-Base interactions energy: -381.347 where: short stacking energy: -139.176 Base-Backbone interact. energy: 1.412 local terms energy: -123.169371 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -508.786124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.415127 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -128.012 Base-Backbone interact. energy: 1.882 local terms energy: -138.666032 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -495.945706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.945706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.677654 (E_RNA) where: Base-Base interactions energy: -371.460 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.239 local terms energy: -128.978299 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 4.732 (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: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -604.757515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.757515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.924050 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.003 local terms energy: -166.723695 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -48.169 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -589.628526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.714174 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.001 local terms energy: -161.438513 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -589.504467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.504467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.927942 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.003 local terms energy: -160.055012 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -545.678497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.678497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437846 (E_RNA) where: Base-Base interactions energy: -394.276 where: short stacking energy: -143.690 Base-Backbone interact. energy: 2.819 local terms energy: -154.981028 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -41.061 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: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -538.053326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.053326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.651460 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -143.126 Base-Backbone interact. energy: 3.249 local terms energy: -148.317114 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -38.745 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: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -560.840320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.203439 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.000 local terms energy: -146.591163 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.363 (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: 482 Temperature: 1.200000 Total energy: -519.926983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.926983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.015650 (E_RNA) where: Base-Base interactions energy: -383.953 where: short stacking energy: -142.224 Base-Backbone interact. energy: 0.869 local terms energy: -138.932122 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -504.484773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.484773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.377236 (E_RNA) where: Base-Base interactions energy: -372.940 where: short stacking energy: -124.046 Base-Backbone interact. energy: 1.752 local terms energy: -135.189859 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -34.190 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -502.366504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.366504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.864527 (E_RNA) where: Base-Base interactions energy: -389.469 where: short stacking energy: -141.631 Base-Backbone interact. energy: 5.313 local terms energy: -118.708064 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -34.784 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: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -466.177164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.177164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.285001 (E_RNA) where: Base-Base interactions energy: -346.539 where: short stacking energy: -124.702 Base-Backbone interact. energy: -0.641 local terms energy: -122.105074 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -595.548416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.548416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.691544 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.001 local terms energy: -165.174972 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -603.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.027681 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.001 local terms energy: -164.444426 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -582.920492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.920492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973002 (E_RNA) where: Base-Base interactions energy: -423.537 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.241 local terms energy: -160.195215 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -544.210965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.210965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.841388 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -156.180 Base-Backbone interact. energy: 1.602 local terms energy: -136.822139 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -39.170 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -538.905639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.905639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.395797 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -142.644 Base-Backbone interact. energy: 1.366 local terms energy: -146.481129 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -43.803 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: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -565.803654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.803654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189429 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.000 local terms energy: -159.952806 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -515.092736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.092736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.779551 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -138.721 Base-Backbone interact. energy: 3.119 local terms energy: -133.270496 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -40.927 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: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -487.318899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.318899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.904545 (E_RNA) where: Base-Base interactions energy: -371.288 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.782 local terms energy: -122.834190 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -496.259142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.259142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.071476 (E_RNA) where: Base-Base interactions energy: -367.808 where: short stacking energy: -127.230 Base-Backbone interact. energy: 1.258 local terms energy: -130.522388 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -484.878467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.878467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.985623 (E_RNA) where: Base-Base interactions energy: -379.420 where: short stacking energy: -143.138 Base-Backbone interact. energy: -0.501 local terms energy: -106.064807 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -607.728653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.819282 (E_RNA) where: Base-Base interactions energy: -441.130 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.041 local terms energy: -166.648349 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -50.893 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: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -603.734210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.734210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.827159 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.001 local terms energy: -172.819943 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -582.368037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.686361 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.124 local terms energy: -154.576275 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -47.026 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -547.356052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.356052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.510898 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.430 local terms energy: -149.502475 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -583.705093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.705093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.806707 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.000 local terms energy: -154.815725 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -543.754132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.754132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434333 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.062 local terms energy: -132.432534 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -37.924 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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -537.061020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.061020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852683 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -149.843 Base-Backbone interact. energy: 0.423 local terms energy: -136.674967 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -506.355934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.355934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.775646 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.128 local terms energy: -117.561741 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -514.251666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.251666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.506640 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -141.886 Base-Backbone interact. energy: 1.195 local terms energy: -129.773660 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -479.972867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.972867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897871 (E_RNA) where: Base-Base interactions energy: -349.053 where: short stacking energy: -129.514 Base-Backbone interact. energy: 0.641 local terms energy: -134.485989 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -599.445937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.558030 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.000 local terms energy: -162.178333 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -49.923 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: 485 Temperature: 0.950000 Total energy: -599.358184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.429802 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.001 local terms energy: -162.415814 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -588.387901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.387901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586974 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.000 local terms energy: -161.072840 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -571.148901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.148901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329834 (E_RNA) where: Base-Base interactions energy: -422.471 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.001 local terms energy: -149.796904 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -537.489440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.489440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.806394 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -149.125 Base-Backbone interact. energy: -2.336 local terms energy: -142.053010 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -549.965932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.965932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290626 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.314 local terms energy: -142.347835 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -517.574165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.574165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.941051 (E_RNA) where: Base-Base interactions energy: -382.635 where: short stacking energy: -142.574 Base-Backbone interact. energy: 0.412 local terms energy: -138.718079 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -37.474 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: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -513.684804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.684804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.254026 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -134.175 Base-Backbone interact. energy: -0.448 local terms energy: -130.325921 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -501.414571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.414571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.608701 (E_RNA) where: Base-Base interactions energy: -363.757 where: short stacking energy: -131.150 Base-Backbone interact. energy: -1.438 local terms energy: -137.413529 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -37.765 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: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -494.715715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.715715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.051122 (E_RNA) where: Base-Base interactions energy: -372.411 where: short stacking energy: -137.792 Base-Backbone interact. energy: -1.407 local terms energy: -122.233634 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -35.089 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: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -603.884534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.073129 (E_RNA) where: Base-Base interactions energy: -440.455 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.000 local terms energy: -163.617929 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -587.225681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.225681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.301895 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.001 local terms energy: -157.880432 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -581.880464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.880464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100933 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.157 local terms energy: -149.356063 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -579.396112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.396112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.821060 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.001 local terms energy: -155.339764 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -535.325025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.325025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.761345 (E_RNA) where: Base-Base interactions energy: -400.613 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.271 local terms energy: -135.878178 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 1.436 (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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -527.368366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.368366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.947834 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -140.227 Base-Backbone interact. energy: 1.023 local terms energy: -147.046791 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -40.633 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: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -506.366850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.366850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.116042 (E_RNA) where: Base-Base interactions energy: -379.903 where: short stacking energy: -137.859 Base-Backbone interact. energy: 1.047 local terms energy: -134.260348 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -501.377818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.377818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.020281 (E_RNA) where: Base-Base interactions energy: -379.683 where: short stacking energy: -143.688 Base-Backbone interact. energy: 1.181 local terms energy: -124.767903 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -504.368273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.368273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.192470 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -127.320 Base-Backbone interact. energy: -1.458 local terms energy: -136.293987 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -38.177 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: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -473.844680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.422574 (E_RNA) where: Base-Base interactions energy: -366.154 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.047 local terms energy: -112.221573 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -603.569137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.569137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.728602 (E_RNA) where: Base-Base interactions energy: -438.297 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.003 local terms energy: -165.428794 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -592.974081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.974081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015344 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.042 local terms energy: -156.936114 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -580.887506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.887506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125436 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.010 local terms energy: -149.625622 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -582.884772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.884772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002265 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.006 local terms energy: -162.204913 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -541.693517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.693517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.172084 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -145.059 Base-Backbone interact. energy: 3.919 local terms energy: -153.190603 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -519.109205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.109205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.351495 (E_RNA) where: Base-Base interactions energy: -398.767 where: short stacking energy: -142.276 Base-Backbone interact. energy: -0.140 local terms energy: -128.444525 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 8.242 (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: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -515.344179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.344179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.879398 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -137.779 Base-Backbone interact. energy: 3.170 local terms energy: -145.502914 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -36.152 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: 487 Temperature: 1.250000 Total energy: -499.292318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.292318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.944151 (E_RNA) where: Base-Base interactions energy: -365.333 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.453 local terms energy: -135.158518 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -494.764038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.764038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.716838 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.319 local terms energy: -118.498088 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -495.223951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.223951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.634043 (E_RNA) where: Base-Base interactions energy: -381.050 where: short stacking energy: -130.711 Base-Backbone interact. energy: 0.270 local terms energy: -116.854536 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -39.972 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: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -595.285025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.285025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.404768 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.000 local terms energy: -154.216613 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -594.202693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659419 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.008 local terms energy: -174.353823 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -574.325038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482532 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.001 local terms energy: -151.976367 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -574.006577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.394977 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.239 local terms energy: -153.011196 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -538.232406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.232406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.115920 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.398 local terms energy: -143.484427 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -533.305589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.305589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.250948 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.466 local terms energy: -139.673487 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -532.100265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.100265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450934 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -142.608 Base-Backbone interact. energy: 0.255 local terms energy: -127.345857 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -501.413685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.413685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.646434 (E_RNA) where: Base-Base interactions energy: -380.365 where: short stacking energy: -139.509 Base-Backbone interact. energy: -1.023 local terms energy: -122.258197 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -38.084 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: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -497.382009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.382009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.050201 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -134.061 Base-Backbone interact. energy: -0.434 local terms energy: -117.183856 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -471.856093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.856093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.411533 (E_RNA) where: Base-Base interactions energy: -361.835 where: short stacking energy: -129.069 Base-Backbone interact. energy: -0.200 local terms energy: -114.504287 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -598.650444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986929 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.006 local terms energy: -172.654843 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.655 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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -573.002514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178834 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.008 local terms energy: -139.820091 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -46.695 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: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -579.705476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.705476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864931 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.084 local terms energy: -157.725236 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.026 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: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -586.765709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150259 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.037 local terms energy: -158.181970 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.068 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -540.336089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.336089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.085087 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -144.533 Base-Backbone interact. energy: 3.003 local terms energy: -143.898424 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -529.996191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.996191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626338 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.552 local terms energy: -123.691943 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -523.595232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.595232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.021531 (E_RNA) where: Base-Base interactions energy: -392.914 where: short stacking energy: -144.433 Base-Backbone interact. energy: 7.375 local terms energy: -139.482152 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 1.426 (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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -503.466551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.466551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.340908 (E_RNA) where: Base-Base interactions energy: -379.951 where: short stacking energy: -134.758 Base-Backbone interact. energy: 0.556 local terms energy: -125.946560 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -483.346755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.346755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.463820 (E_RNA) where: Base-Base interactions energy: -363.294 where: short stacking energy: -128.511 Base-Backbone interact. energy: -1.217 local terms energy: -119.952561 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -480.830172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.830172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.249788 (E_RNA) where: Base-Base interactions energy: -364.234 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.299 local terms energy: -121.716234 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -38.792 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: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -581.819615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.819615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991039 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.014 local terms energy: -152.396215 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -591.017779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.017779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298379 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.002 local terms energy: -154.216699 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -581.553722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795973 (E_RNA) where: Base-Base interactions energy: -428.429 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.002 local terms energy: -153.365156 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -580.379142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.645953 (E_RNA) where: Base-Base interactions energy: -418.215 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.558 local terms energy: -161.872849 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.843 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: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -537.212299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.212299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873430 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.248 local terms energy: -134.592659 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -529.157456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.630189 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.250 local terms energy: -131.824431 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -521.107998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.107998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.979771 (E_RNA) where: Base-Base interactions energy: -384.298 where: short stacking energy: -135.380 Base-Backbone interact. energy: 2.253 local terms energy: -139.935526 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -35.751 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: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -517.910589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.910589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.750397 (E_RNA) where: Base-Base interactions energy: -370.715 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.335 local terms energy: -148.700481 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -490.722380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.722380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.104729 (E_RNA) where: Base-Base interactions energy: -373.990 where: short stacking energy: -142.872 Base-Backbone interact. energy: 0.016 local terms energy: -120.154185 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -501.100522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.100522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.797078 (E_RNA) where: Base-Base interactions energy: -369.674 where: short stacking energy: -129.146 Base-Backbone interact. energy: -0.659 local terms energy: -131.464273 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -584.215902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398795 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.039 local terms energy: -154.367903 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -47.537 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: 491 Temperature: 0.950000 Total energy: -593.493542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.493542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904422 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.042 local terms energy: -158.388884 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -580.979369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.979369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.288360 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.002 local terms energy: -155.553745 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -48.350 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: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -578.467111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.689143 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.001 local terms energy: -156.772694 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -542.582585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.582585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.808454 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -153.758 Base-Backbone interact. energy: 2.376 local terms energy: -140.093687 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -525.330176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.330176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619420 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -146.742 Base-Backbone interact. energy: 2.792 local terms energy: -141.059514 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 1.289 (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: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -528.104302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.104302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.796582 (E_RNA) where: Base-Base interactions energy: -403.513 where: short stacking energy: -141.893 Base-Backbone interact. energy: 0.577 local terms energy: -125.859967 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -37.918 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: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -508.725406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.725406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.246739 (E_RNA) where: Base-Base interactions energy: -376.763 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.729 local terms energy: -131.754663 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -37.627 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -478.536057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.536057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.670572 (E_RNA) where: Base-Base interactions energy: -363.950 where: short stacking energy: -128.401 Base-Backbone interact. energy: 1.701 local terms energy: -122.421568 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -486.954465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.954465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.433516 (E_RNA) where: Base-Base interactions energy: -356.171 where: short stacking energy: -130.963 Base-Backbone interact. energy: -0.111 local terms energy: -135.151920 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -40.739 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: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -601.709560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739593 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.000 local terms energy: -165.093774 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -575.807329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.871597 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.003 local terms energy: -155.490874 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -578.136434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.472635 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.000 local terms energy: -149.031459 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -580.967532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.246975 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.015 local terms energy: -158.481454 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -48.825 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: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -525.815546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.815546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.437515 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -141.839 Base-Backbone interact. energy: -1.088 local terms energy: -137.383858 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -536.217063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.217063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.613546 (E_RNA) where: Base-Base interactions energy: -390.397 where: short stacking energy: -141.839 Base-Backbone interact. energy: 0.770 local terms energy: -146.986215 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -520.944048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.944048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541829 (E_RNA) where: Base-Base interactions energy: -385.649 where: short stacking energy: -139.369 Base-Backbone interact. energy: 1.219 local terms energy: -138.112071 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -511.684767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.684767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.688254 (E_RNA) where: Base-Base interactions energy: -366.692 where: short stacking energy: -131.364 Base-Backbone interact. energy: 1.171 local terms energy: -147.167439 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -508.568616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.568616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.455731 (E_RNA) where: Base-Base interactions energy: -367.358 where: short stacking energy: -139.601 Base-Backbone interact. energy: -1.784 local terms energy: -142.312934 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -41.324 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -484.952815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.952815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.485822 (E_RNA) where: Base-Base interactions energy: -369.118 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.013 local terms energy: -120.354528 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -605.728075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.812268 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.021 local terms energy: -173.231020 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -597.909311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.909311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.015760 (E_RNA) where: Base-Base interactions energy: -441.926 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.122 local terms energy: -155.967713 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.511 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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -580.483013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737582 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -150.643379 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -568.033977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.033977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.189704 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.149 local terms energy: -154.797865 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -531.521135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.521135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.535861 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.838 local terms energy: -128.022306 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -36.750 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: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -526.946444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.946444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.368045 (E_RNA) where: Base-Base interactions energy: -394.207 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.209 local terms energy: -133.951546 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -39.680 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: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -524.106004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.106004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.774096 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -140.755 Base-Backbone interact. energy: 0.285 local terms energy: -138.631358 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -519.442308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.442308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.869660 (E_RNA) where: Base-Base interactions energy: -384.259 where: short stacking energy: -137.138 Base-Backbone interact. energy: 1.169 local terms energy: -137.779693 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -530.149099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.149099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.255679 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -144.612 Base-Backbone interact. energy: -0.366 local terms energy: -136.076036 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -479.947304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.947304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053539 (E_RNA) where: Base-Base interactions energy: -356.643 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.209 local terms energy: -126.201925 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -588.894204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.969792 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.000 local terms energy: -161.072359 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -597.043359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.161821 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.001 local terms energy: -166.168745 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -50.174 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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -578.175193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.436032 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.000 local terms energy: -153.390727 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -574.209804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.209804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.440912 (E_RNA) where: Base-Base interactions energy: -418.459 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.316 local terms energy: -155.890416 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -532.268329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.268329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731709 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.580 local terms energy: -144.486170 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -537.036882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.036882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727220 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -152.925 Base-Backbone interact. energy: 0.926 local terms energy: -130.199223 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -37.691 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: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -536.355661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.355661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.047371 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -144.994 Base-Backbone interact. energy: 4.105 local terms energy: -140.323136 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -42.479 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -500.708053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.708053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646939 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -134.670 Base-Backbone interact. energy: -0.895 local terms energy: -127.276202 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -32.031 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: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -486.838859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.838859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.940431 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -136.264 Base-Backbone interact. energy: 1.641 local terms energy: -108.629309 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -36.993 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: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -489.621269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.621269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.218933 (E_RNA) where: Base-Base interactions energy: -362.738 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.452 local terms energy: -127.029248 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -597.434917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.518695 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.001 local terms energy: -153.863605 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -593.663921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.707582 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.002 local terms energy: -154.631140 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -572.700855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.700855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914312 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.578 local terms energy: -150.979710 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -46.721 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: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -566.718437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.718437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918312 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.159 local terms energy: -143.067939 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -551.856012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.856012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.253418 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -144.744 Base-Backbone interact. energy: 0.793 local terms energy: -152.204159 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -533.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420492 (E_RNA) where: Base-Base interactions energy: -398.239 where: short stacking energy: -144.509 Base-Backbone interact. energy: 2.241 local terms energy: -139.422612 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -40.629 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -518.572113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.572113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.415586 (E_RNA) where: Base-Base interactions energy: -388.014 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.383 local terms energy: -132.017905 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -498.143184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.143184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.936425 (E_RNA) where: Base-Base interactions energy: -372.314 where: short stacking energy: -131.254 Base-Backbone interact. energy: 1.503 local terms energy: -128.125002 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -35.302 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: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -487.504409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.504409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.203804 (E_RNA) where: Base-Base interactions energy: -369.255 where: short stacking energy: -140.063 Base-Backbone interact. energy: 0.299 local terms energy: -126.247465 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -498.099593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.099593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.771597 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.974 local terms energy: -118.226504 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -38.059 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: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -599.044376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.044376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.139718 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.001 local terms energy: -166.036103 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -589.872764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.180565 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.042 local terms energy: -156.180379 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -568.775905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.775905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.980487 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.008 local terms energy: -148.669185 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.205 (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: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -569.159475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805667 (E_RNA) where: Base-Base interactions energy: -419.345 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.001 local terms energy: -150.460448 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.319 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -534.073152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.073152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.456854 (E_RNA) where: Base-Base interactions energy: -392.990 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.616 local terms energy: -140.850867 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -536.783316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.783316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.259671 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.192 local terms energy: -136.303200 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -38.749 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: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -483.930001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.930001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.503477 (E_RNA) where: Base-Base interactions energy: -356.243 where: short stacking energy: -131.017 Base-Backbone interact. energy: 0.123 local terms energy: -130.383562 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -494.320780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.320780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.593429 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -137.880 Base-Backbone interact. energy: -0.513 local terms energy: -125.462469 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 3.273 (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: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -492.055097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.055097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781750 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.671 local terms energy: -128.055318 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -35.780 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -463.843799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.843799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.144705 (E_RNA) where: Base-Base interactions energy: -359.254 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.455 local terms energy: -110.435816 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -607.968563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.309705 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.001 local terms energy: -167.738836 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -590.979646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.315929 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.158 local terms energy: -160.945389 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.133 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: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -577.241124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.604322 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.003 local terms energy: -139.074838 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -50.067 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: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -538.055567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.376103 (E_RNA) where: Base-Base interactions energy: -396.336 where: short stacking energy: -148.583 Base-Backbone interact. energy: 0.394 local terms energy: -144.435026 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 2.321 (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: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -563.165832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.165832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.360864 (E_RNA) where: Base-Base interactions energy: -412.060 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.042 local terms energy: -152.466481 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -487.730902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.730902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.212391 (E_RNA) where: Base-Base interactions energy: -360.373 where: short stacking energy: -127.126 Base-Backbone interact. energy: 0.819 local terms energy: -129.658373 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -518.498923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.498923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.814575 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -142.905 Base-Backbone interact. energy: 7.689 local terms energy: -130.640250 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -504.521974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.521974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.986477 (E_RNA) where: Base-Base interactions energy: -377.494 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.716 local terms energy: -132.776338 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -40.484 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: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -489.265075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.265075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.549516 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -119.256 Base-Backbone interact. energy: 1.466 local terms energy: -132.755928 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -462.862086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.862086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.093975 (E_RNA) where: Base-Base interactions energy: -347.657 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.399 local terms energy: -120.037957 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 5.232 (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: 498 Temperature: 0.900000 Total energy: -598.815729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.815729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.027786 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.000 local terms energy: -162.056947 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -587.377489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679144 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.241 local terms energy: -156.782759 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -550.673995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.595700 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -151.579 Base-Backbone interact. energy: -1.147 local terms energy: -141.021284 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -38.500 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: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -569.494157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.494157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.038982 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.005 local terms energy: -148.553318 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -569.751252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.751252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.245199 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.218 local terms energy: -149.445244 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -49.647 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: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -502.849096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.849096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.260809 (E_RNA) where: Base-Base interactions energy: -365.274 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.628 local terms energy: -139.358534 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -506.540881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.540881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.565157 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.858 local terms energy: -136.381513 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -38.707 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: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -508.502542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.502542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.899023 (E_RNA) where: Base-Base interactions energy: -383.880 where: short stacking energy: -139.353 Base-Backbone interact. energy: -1.335 local terms energy: -127.683765 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -505.572161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.572161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.815911 (E_RNA) where: Base-Base interactions energy: -384.053 where: short stacking energy: -139.966 Base-Backbone interact. energy: 1.463 local terms energy: -125.225885 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -40.769 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: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -478.976560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.976560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.918173 (E_RNA) where: Base-Base interactions energy: -362.920 where: short stacking energy: -135.778 Base-Backbone interact. energy: 2.751 local terms energy: -121.876320 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -599.143637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.143637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191095 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.041 local terms energy: -164.700595 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -550.744553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.744553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809366 (E_RNA) where: Base-Base interactions energy: -405.672 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.350 local terms energy: -145.787234 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -589.854801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.021494 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.002 local terms energy: -164.993729 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.017 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: 499 Temperature: 1.050000 Total energy: -591.930841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.091842 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.575 local terms energy: -160.085689 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -562.298327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098652 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.145 local terms energy: -155.947323 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -519.357334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.357334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.279379 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -144.734 Base-Backbone interact. energy: -1.290 local terms energy: -132.615650 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -504.026706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.026706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.378612 (E_RNA) where: Base-Base interactions energy: -378.637 where: short stacking energy: -136.287 Base-Backbone interact. energy: -1.066 local terms energy: -126.675396 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -505.567490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.567490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.938738 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.245 local terms energy: -134.021226 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -37.812 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: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -501.661944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.661944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.576735 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -132.552 Base-Backbone interact. energy: 1.666 local terms energy: -127.788427 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -483.227957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.227957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.009949 (E_RNA) where: Base-Base interactions energy: -357.914 where: short stacking energy: -132.797 Base-Backbone interact. energy: 0.609 local terms energy: -131.704767 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -34.304 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: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -595.235567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.235567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388571 (E_RNA) where: Base-Base interactions energy: -440.739 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.001 local terms energy: -154.648700 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -562.282271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.282271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.679508 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -154.674 Base-Backbone interact. energy: 2.297 local terms energy: -156.483572 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -589.018659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691497 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.007 local terms energy: -165.141290 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -580.813852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993958 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.002 local terms energy: -152.913418 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -563.118659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566359 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.004 local terms energy: -140.518043 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.313 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: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -524.189696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.189696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.560285 (E_RNA) where: Base-Base interactions energy: -383.239 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.086 local terms energy: -142.235310 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -35.898 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: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -517.951556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.951556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.193497 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -145.645 Base-Backbone interact. energy: 0.078 local terms energy: -124.490002 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -38.380 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: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -499.658871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.658871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.977756 (E_RNA) where: Base-Base interactions energy: -372.077 where: short stacking energy: -131.886 Base-Backbone interact. energy: -0.843 local terms energy: -128.057861 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -38.010 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: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -487.761843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.761843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.111883 (E_RNA) where: Base-Base interactions energy: -374.669 where: short stacking energy: -138.018 Base-Backbone interact. energy: -0.522 local terms energy: -118.921121 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -478.748891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.748891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.839822 (E_RNA) where: Base-Base interactions energy: -358.757 where: short stacking energy: -133.244 Base-Backbone interact. energy: 2.722 local terms energy: -127.804527 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -36.868 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: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -594.931080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069288 (E_RNA) where: Base-Base interactions energy: -430.770 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.003 local terms energy: -164.297090 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -48.313 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: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -600.187627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.187627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.317651 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.007 local terms energy: -165.718805 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -541.254433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.254433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.662802 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -144.239 Base-Backbone interact. energy: 0.413 local terms energy: -140.868725 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -38.632 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -570.787809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.787809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.257921 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.279 local terms energy: -151.711298 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -568.975531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.975531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243515 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.239 local terms energy: -144.469839 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -526.274416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.274416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.713668 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -139.750 Base-Backbone interact. energy: -0.171 local terms energy: -143.330482 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -496.130197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.130197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.449230 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.102 local terms energy: -125.655099 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -502.363152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.363152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.545671 (E_RNA) where: Base-Base interactions energy: -370.377 where: short stacking energy: -131.888 Base-Backbone interact. energy: -0.546 local terms energy: -133.623106 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -499.899247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.899247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.051537 (E_RNA) where: Base-Base interactions energy: -372.120 where: short stacking energy: -131.369 Base-Backbone interact. energy: -0.133 local terms energy: -129.798767 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -38.635 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: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -473.416904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.416904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.327803 (E_RNA) where: Base-Base interactions energy: -365.608 where: short stacking energy: -131.401 Base-Backbone interact. energy: -0.540 local terms energy: -113.179994 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14380953 moves confirmed later: 14588109 all moves confirmed: 28969062 percent of confirmed moves: 3.621133 current total energy: -555.117186 recalc. total energy: -555.117186 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14243072 moves confirmed later: 14442131 all moves confirmed: 28685203 percent of confirmed moves: 3.585650 current total energy: -553.220865 recalc. total energy: -553.220865 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14405094 moves confirmed later: 14611474 all moves confirmed: 29016568 percent of confirmed moves: 3.627071 current total energy: -529.790583 recalc. total energy: -529.790583 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16807887 moves confirmed later: 17076542 all moves confirmed: 33884429 percent of confirmed moves: 4.235554 current total energy: -510.068893 recalc. total energy: -510.068893 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15792248 moves confirmed later: 16038082 all moves confirmed: 31830330 percent of confirmed moves: 3.978791 current total energy: -471.517756 recalc. total energy: -471.517756 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14149662 moves confirmed later: 14350649 all moves confirmed: 28500311 percent of confirmed moves: 3.562539 current total energy: -512.169475 recalc. total energy: -512.169475 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16230214 moves confirmed later: 16474961 all moves confirmed: 32705175 percent of confirmed moves: 4.088147 current total energy: -432.743643 recalc. total energy: -432.743643 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16576533 moves confirmed later: 16831332 all moves confirmed: 33407865 percent of confirmed moves: 4.175983 current total energy: -456.369307 recalc. total energy: -456.369307 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16443630 moves confirmed later: 16693522 all moves confirmed: 33137152 percent of confirmed moves: 4.142144 current total energy: -388.893560 recalc. total energy: -388.893560 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17427873 moves confirmed later: 17701247 all moves confirmed: 35129120 percent of confirmed moves: 4.391140 current total energy: -407.791790 recalc. total energy: -407.791790 out arg RESULTS//1/H209-e8dfd501_01 Time of doing 8000000 iterations: 11774.216 seconds